Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand : π-conjugation as decisive factor for axial chirality mode

1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nucl...
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Autor*in:	Schlüter, Dirk [verfasserIn] Duvinage, Daniel [verfasserIn] Langer, Robert - 1982- [verfasserIn] Vogt, Matthias [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	August 2023

Rechteinformationen:	Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International ; CC BY-NC-ND 4.0

Anmerkung:	Im Titel ist IV in "MIV" hochgestellt
Umfang:	Illustrationen

Übergeordnetes Werk:	Enthalten in: European journal of inorganic chemistry - Weinheim : Wiley-VCH, 1998, 26(2023), 23, Artikel-ID e202300276, Seite 1-7
Übergeordnetes Werk:	volume:26 ; year:2023 ; number:23 ; elocationid:e202300276 ; pages:1-7

Links:	Link aufrufen Link aufrufen

DOI / URN:	10.1002/ejic.202300276 10.25673/113751

Katalog-ID:	184683757X

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245	1	0	\|a Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand \|b π-conjugation as decisive factor for axial chirality mode \|c Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt
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520			\|a 1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8.
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912			\|a GBV_ILN_150
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912			\|a GBV_ILN_161
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912			\|a GBV_ILN_171
912			\|a GBV_ILN_224
912			\|a GBV_ILN_266
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_647
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
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912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2119
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2144
912			\|a GBV_ILN_2147
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912			\|a GBV_ILN_2152
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Indexfelder

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allfields	10.1002/ejic.202300276 doi 10.25673/113751 doi (DE-627)184683757X (DE-599)KXP184683757X DE-627 ger DE-627 rda eng Schlüter, Dirk verfasserin aut Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt pi-conjugation M IV August 2023 Illustrationen Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Im Titel ist IV in "MIV" hochgestellt 1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. DE-3 Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International CC BY-NC-ND 4.0 cc https://creativecommons.org/licenses/by-nc-nd/4.0/ Duvinage, Daniel verfasserin aut Langer, Robert 1982- verfasserin (DE-588)1147127026 (DE-627)1008499927 (DE-576)309726506 aut Vogt, Matthias verfasserin (DE-588)1263716113 (DE-627)1811833578 aut Enthalten in European journal of inorganic chemistry Weinheim : Wiley-VCH, 1998 26(2023), 23, Artikel-ID e202300276, Seite 1-7 Online-Ressource (DE-627)269534520 (DE-600)1475009-0 (DE-576)077884671 1099-0682 nnns volume:26 year:2023 number:23 elocationid:e202300276 pages:1-7 https://doi.org/10.1002/ejic.202300276 Resolving-System kostenfrei https://doi.org/10.25673/113751 Resolving-System kostenfrei GBV_USEFLAG_U GBV_ILN_64 SYSFLAG_1 GBV_KXP GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_224 GBV_ILN_266 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_647 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 GBV_ILN_2403 GBV_ILN_2403 ISIL_DE-LFER 26 2023 23 e202300276 1-7 AR 26 2023 23 e202300276 1-7 64 01 3064 432670229X x 30-05-23 2403 01 DE-LFER 4403602096 00 --%%-- --%%-- n --%%-- l01 07-11-23 2403 01 DE-LFER https://doi.org/10.1002/ejic.202300276 64 00 3064 00 (DE-627)527540986 Institut für Chemie <Halle (Saale)> 64 00 3064 01 (DE-627)355383683 Zeitschrift 64 00 3064 02 (DE-627)355383330 Aufsatz 64 01 3064 99 j2023
spelling	10.1002/ejic.202300276 doi 10.25673/113751 doi (DE-627)184683757X (DE-599)KXP184683757X DE-627 ger DE-627 rda eng Schlüter, Dirk verfasserin aut Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt pi-conjugation M IV August 2023 Illustrationen Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Im Titel ist IV in "MIV" hochgestellt 1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. DE-3 Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International CC BY-NC-ND 4.0 cc https://creativecommons.org/licenses/by-nc-nd/4.0/ Duvinage, Daniel verfasserin aut Langer, Robert 1982- verfasserin (DE-588)1147127026 (DE-627)1008499927 (DE-576)309726506 aut Vogt, Matthias verfasserin (DE-588)1263716113 (DE-627)1811833578 aut Enthalten in European journal of inorganic chemistry Weinheim : Wiley-VCH, 1998 26(2023), 23, Artikel-ID e202300276, Seite 1-7 Online-Ressource (DE-627)269534520 (DE-600)1475009-0 (DE-576)077884671 1099-0682 nnns volume:26 year:2023 number:23 elocationid:e202300276 pages:1-7 https://doi.org/10.1002/ejic.202300276 Resolving-System kostenfrei https://doi.org/10.25673/113751 Resolving-System kostenfrei GBV_USEFLAG_U GBV_ILN_64 SYSFLAG_1 GBV_KXP GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_224 GBV_ILN_266 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_647 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 GBV_ILN_2403 GBV_ILN_2403 ISIL_DE-LFER 26 2023 23 e202300276 1-7 AR 26 2023 23 e202300276 1-7 64 01 3064 432670229X x 30-05-23 2403 01 DE-LFER 4403602096 00 --%%-- --%%-- n --%%-- l01 07-11-23 2403 01 DE-LFER https://doi.org/10.1002/ejic.202300276 64 00 3064 00 (DE-627)527540986 Institut für Chemie <Halle (Saale)> 64 00 3064 01 (DE-627)355383683 Zeitschrift 64 00 3064 02 (DE-627)355383330 Aufsatz 64 01 3064 99 j2023
allfields_unstemmed	10.1002/ejic.202300276 doi 10.25673/113751 doi (DE-627)184683757X (DE-599)KXP184683757X DE-627 ger DE-627 rda eng Schlüter, Dirk verfasserin aut Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt pi-conjugation M IV August 2023 Illustrationen Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Im Titel ist IV in "MIV" hochgestellt 1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. DE-3 Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International CC BY-NC-ND 4.0 cc https://creativecommons.org/licenses/by-nc-nd/4.0/ Duvinage, Daniel verfasserin aut Langer, Robert 1982- verfasserin (DE-588)1147127026 (DE-627)1008499927 (DE-576)309726506 aut Vogt, Matthias verfasserin (DE-588)1263716113 (DE-627)1811833578 aut Enthalten in European journal of inorganic chemistry Weinheim : Wiley-VCH, 1998 26(2023), 23, Artikel-ID e202300276, Seite 1-7 Online-Ressource (DE-627)269534520 (DE-600)1475009-0 (DE-576)077884671 1099-0682 nnns volume:26 year:2023 number:23 elocationid:e202300276 pages:1-7 https://doi.org/10.1002/ejic.202300276 Resolving-System kostenfrei https://doi.org/10.25673/113751 Resolving-System kostenfrei GBV_USEFLAG_U GBV_ILN_64 SYSFLAG_1 GBV_KXP GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_224 GBV_ILN_266 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_647 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 GBV_ILN_2403 GBV_ILN_2403 ISIL_DE-LFER 26 2023 23 e202300276 1-7 AR 26 2023 23 e202300276 1-7 64 01 3064 432670229X x 30-05-23 2403 01 DE-LFER 4403602096 00 --%%-- --%%-- n --%%-- l01 07-11-23 2403 01 DE-LFER https://doi.org/10.1002/ejic.202300276 64 00 3064 00 (DE-627)527540986 Institut für Chemie <Halle (Saale)> 64 00 3064 01 (DE-627)355383683 Zeitschrift 64 00 3064 02 (DE-627)355383330 Aufsatz 64 01 3064 99 j2023
allfieldsGer	10.1002/ejic.202300276 doi 10.25673/113751 doi (DE-627)184683757X (DE-599)KXP184683757X DE-627 ger DE-627 rda eng Schlüter, Dirk verfasserin aut Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt pi-conjugation M IV August 2023 Illustrationen Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Im Titel ist IV in "MIV" hochgestellt 1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. DE-3 Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International CC BY-NC-ND 4.0 cc https://creativecommons.org/licenses/by-nc-nd/4.0/ Duvinage, Daniel verfasserin aut Langer, Robert 1982- verfasserin (DE-588)1147127026 (DE-627)1008499927 (DE-576)309726506 aut Vogt, Matthias verfasserin (DE-588)1263716113 (DE-627)1811833578 aut Enthalten in European journal of inorganic chemistry Weinheim : Wiley-VCH, 1998 26(2023), 23, Artikel-ID e202300276, Seite 1-7 Online-Ressource (DE-627)269534520 (DE-600)1475009-0 (DE-576)077884671 1099-0682 nnns volume:26 year:2023 number:23 elocationid:e202300276 pages:1-7 https://doi.org/10.1002/ejic.202300276 Resolving-System kostenfrei https://doi.org/10.25673/113751 Resolving-System kostenfrei GBV_USEFLAG_U GBV_ILN_64 SYSFLAG_1 GBV_KXP GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_224 GBV_ILN_266 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_647 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 GBV_ILN_2403 GBV_ILN_2403 ISIL_DE-LFER 26 2023 23 e202300276 1-7 AR 26 2023 23 e202300276 1-7 64 01 3064 432670229X x 30-05-23 2403 01 DE-LFER 4403602096 00 --%%-- --%%-- n --%%-- l01 07-11-23 2403 01 DE-LFER https://doi.org/10.1002/ejic.202300276 64 00 3064 00 (DE-627)527540986 Institut für Chemie <Halle (Saale)> 64 00 3064 01 (DE-627)355383683 Zeitschrift 64 00 3064 02 (DE-627)355383330 Aufsatz 64 01 3064 99 j2023
allfieldsSound	10.1002/ejic.202300276 doi 10.25673/113751 doi (DE-627)184683757X (DE-599)KXP184683757X DE-627 ger DE-627 rda eng Schlüter, Dirk verfasserin aut Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt pi-conjugation M IV August 2023 Illustrationen Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Im Titel ist IV in "MIV" hochgestellt 1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. DE-3 Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International CC BY-NC-ND 4.0 cc https://creativecommons.org/licenses/by-nc-nd/4.0/ Duvinage, Daniel verfasserin aut Langer, Robert 1982- verfasserin (DE-588)1147127026 (DE-627)1008499927 (DE-576)309726506 aut Vogt, Matthias verfasserin (DE-588)1263716113 (DE-627)1811833578 aut Enthalten in European journal of inorganic chemistry Weinheim : Wiley-VCH, 1998 26(2023), 23, Artikel-ID e202300276, Seite 1-7 Online-Ressource (DE-627)269534520 (DE-600)1475009-0 (DE-576)077884671 1099-0682 nnns volume:26 year:2023 number:23 elocationid:e202300276 pages:1-7 https://doi.org/10.1002/ejic.202300276 Resolving-System kostenfrei https://doi.org/10.25673/113751 Resolving-System kostenfrei GBV_USEFLAG_U GBV_ILN_64 SYSFLAG_1 GBV_KXP GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_224 GBV_ILN_266 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_647 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 GBV_ILN_2403 GBV_ILN_2403 ISIL_DE-LFER 26 2023 23 e202300276 1-7 AR 26 2023 23 e202300276 1-7 64 01 3064 432670229X x 30-05-23 2403 01 DE-LFER 4403602096 00 --%%-- --%%-- n --%%-- l01 07-11-23 2403 01 DE-LFER https://doi.org/10.1002/ejic.202300276 64 00 3064 00 (DE-627)527540986 Institut für Chemie <Halle (Saale)> 64 00 3064 01 (DE-627)355383683 Zeitschrift 64 00 3064 02 (DE-627)355383330 Aufsatz 64 01 3064 99 j2023
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authorswithroles_txt_mv	Schlüter, Dirk @@aut@@ Duvinage, Daniel @@aut@@ Langer, Robert @@aut@@ Vogt, Matthias @@aut@@
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spellingShingle	Schlüter, Dirk 64 Institut für Chemie <Halle (Saale)> 64 Zeitschrift 64 Aufsatz Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode
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topic_title	64 00 3064 00 (DE-627)527540986 Institut für Chemie <Halle (Saale)> 64 00 3064 01 (DE-627)355383683 Zeitschrift 64 00 3064 02 (DE-627)355383330 Aufsatz Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt
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title	Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode
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title_full	Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode Dirk Schlüter, Daniel Duvinage, Robert Langer, and Matthias Vogt
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title_sub	π-conjugation as decisive factor for axial chirality mode
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title_sort	hexacoordinated miv (m=ti, zr, hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligandπ-conjugation as decisive factor for axial chirality mode
title_auth	Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand π-conjugation as decisive factor for axial chirality mode
abstract	1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. Im Titel ist IV in "MIV" hochgestellt
abstractGer	1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. Im Titel ist IV in "MIV" hochgestellt
abstract_unstemmed	1,2-bis(2,5-dimethylthiophen-3-yl)ethane-1,2-dione (1, DTEthane) reacts with MCl4 metal precursors of group four (M=Ti, Zr, Hf) via coordination of the carbonyl groups. The molecular structure of complex 2–4 were determined in scXRD studies in the solid state and characterized by means of multi-nuclear and multi-dimensional NMR spectroscopy in solution. While the resulting titanium complex [TiCl4(DTEthane)] 2 shows a monomeric structure, where 1 binds in a bidentate fashion, complexes with a Zr (3) and Hf (4) center have dimeric scaffolds in which the ligands adopt a bridging mode. Quantum chemical calculations using density functional theory (G16, B97D3/def2-TZVP) were used to evaluate the general trend of dimer formation (Ti<Zr<Hf). The molecular structures derived from both scXRD and the DFT optimized structures reveal the carbonyl groups in conjugation with the adjacent thiophene substituent. As a result, they are coplanar and rotation about the two C−C axes (C1−C7; C8−C9) is restricted allowing for only one chiral axis along C7−C8. This gains special importance with respect to previously described complexes carrying the closely related 1,2-endiolato ligand (1,2-bis(2,5-dimethylthiophen-3-yl)ethene-1,2-diolate), in which no coplanarity of the thiophene rings to their neighboring metallacycle was observed allowing for two chiral axes. Noteworthy, further DFT calculations addressing the pathway of racemization found transition states, which are characterized by contrary rotations of both thiophene rings and a loss of conjugation rather than a direct rotation around the axis C7−C8. Im Titel ist IV in "MIV" hochgestellt
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container_issue	23
title_short	Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand
url	https://doi.org/10.1002/ejic.202300276 https://doi.org/10.25673/113751
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author2	Duvinage, Daniel Langer, Robert 1982- Vogt, Matthias
author2Str	Duvinage, Daniel Langer, Robert 1982- Vogt, Matthias
ppnlink	269534520
GND_str_mv	Langer, Robert Vogt, Matthias
GND_txt_mv	Langer, Robert Vogt, Matthias
GND_txtF_mv	Langer, Robert Vogt, Matthias
title_alt	pi-conjugation M IV
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doi_str	10.1002/ejic.202300276
callnumber-a	--%%--
up_date	2024-07-19T08:10:49.733Z
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Hexacoordinated MIV (M=Ti, Zr, Hf) tetrachlorido complexes with chelating dithienylethane based 1,2 diketone ligand : π-conjugation as decisive factor for axial chirality mode

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