Structure and transformations of diamantane radical cation: Theory and experiment
Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs struc...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Gunchenko, P. A. [verfasserIn] Novikovskii, A. A. [verfasserIn] Byk, M. V. [verfasserIn] Fokin, A. A. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2014 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Russian journal of organic chemistry - Dordrecht : Springer Science + Business Media B.V., 1996, 50(2014), 12 vom: Dez., Seite 1749-1754 |
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| Übergeordnetes Werk: |
volume:50 ; year:2014 ; number:12 ; month:12 ; pages:1749-1754 |
| Links: |
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| DOI / URN: |
10.1134/S1070428014120057 |
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| Katalog-ID: |
SPR017498546 |
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| 520 | |a Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. | ||
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| 650 | 4 | |a Electrochemical Oxidation |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Adamantane |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Diamantane |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Medial Position |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Novikovskii, A. A. |e verfasserin |4 aut | |
| 700 | 1 | |a Byk, M. V. |e verfasserin |4 aut | |
| 700 | 1 | |a Fokin, A. A. |e verfasserin |4 aut | |
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10.1134/S1070428014120057 doi (DE-627)SPR017498546 (SPR)S1070428014120057-e DE-627 ger DE-627 rakwb eng 540 ASE 35.50 bkl Gunchenko, P. A. verfasserin aut Structure and transformations of diamantane radical cation: Theory and experiment 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. Radical Cation (dpeaa)DE-He213 Electrochemical Oxidation (dpeaa)DE-He213 Adamantane (dpeaa)DE-He213 Diamantane (dpeaa)DE-He213 Medial Position (dpeaa)DE-He213 Novikovskii, A. A. verfasserin aut Byk, M. V. verfasserin aut Fokin, A. A. verfasserin aut Enthalten in Russian journal of organic chemistry Dordrecht : Springer Science + Business Media B.V., 1996 50(2014), 12 vom: Dez., Seite 1749-1754 (DE-627)340148543 (DE-600)2065669-5 1608-3393 nnns volume:50 year:2014 number:12 month:12 pages:1749-1754 https://dx.doi.org/10.1134/S1070428014120057 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 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_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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 35.50 ASE AR 50 2014 12 12 1749-1754 |
| spelling |
10.1134/S1070428014120057 doi (DE-627)SPR017498546 (SPR)S1070428014120057-e DE-627 ger DE-627 rakwb eng 540 ASE 35.50 bkl Gunchenko, P. A. verfasserin aut Structure and transformations of diamantane radical cation: Theory and experiment 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. Radical Cation (dpeaa)DE-He213 Electrochemical Oxidation (dpeaa)DE-He213 Adamantane (dpeaa)DE-He213 Diamantane (dpeaa)DE-He213 Medial Position (dpeaa)DE-He213 Novikovskii, A. A. verfasserin aut Byk, M. V. verfasserin aut Fokin, A. A. verfasserin aut Enthalten in Russian journal of organic chemistry Dordrecht : Springer Science + Business Media B.V., 1996 50(2014), 12 vom: Dez., Seite 1749-1754 (DE-627)340148543 (DE-600)2065669-5 1608-3393 nnns volume:50 year:2014 number:12 month:12 pages:1749-1754 https://dx.doi.org/10.1134/S1070428014120057 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 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_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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 35.50 ASE AR 50 2014 12 12 1749-1754 |
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10.1134/S1070428014120057 doi (DE-627)SPR017498546 (SPR)S1070428014120057-e DE-627 ger DE-627 rakwb eng 540 ASE 35.50 bkl Gunchenko, P. A. verfasserin aut Structure and transformations of diamantane radical cation: Theory and experiment 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. Radical Cation (dpeaa)DE-He213 Electrochemical Oxidation (dpeaa)DE-He213 Adamantane (dpeaa)DE-He213 Diamantane (dpeaa)DE-He213 Medial Position (dpeaa)DE-He213 Novikovskii, A. A. verfasserin aut Byk, M. V. verfasserin aut Fokin, A. A. verfasserin aut Enthalten in Russian journal of organic chemistry Dordrecht : Springer Science + Business Media B.V., 1996 50(2014), 12 vom: Dez., Seite 1749-1754 (DE-627)340148543 (DE-600)2065669-5 1608-3393 nnns volume:50 year:2014 number:12 month:12 pages:1749-1754 https://dx.doi.org/10.1134/S1070428014120057 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 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_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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 35.50 ASE AR 50 2014 12 12 1749-1754 |
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10.1134/S1070428014120057 doi (DE-627)SPR017498546 (SPR)S1070428014120057-e DE-627 ger DE-627 rakwb eng 540 ASE 35.50 bkl Gunchenko, P. A. verfasserin aut Structure and transformations of diamantane radical cation: Theory and experiment 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. Radical Cation (dpeaa)DE-He213 Electrochemical Oxidation (dpeaa)DE-He213 Adamantane (dpeaa)DE-He213 Diamantane (dpeaa)DE-He213 Medial Position (dpeaa)DE-He213 Novikovskii, A. A. verfasserin aut Byk, M. V. verfasserin aut Fokin, A. A. verfasserin aut Enthalten in Russian journal of organic chemistry Dordrecht : Springer Science + Business Media B.V., 1996 50(2014), 12 vom: Dez., Seite 1749-1754 (DE-627)340148543 (DE-600)2065669-5 1608-3393 nnns volume:50 year:2014 number:12 month:12 pages:1749-1754 https://dx.doi.org/10.1134/S1070428014120057 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 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_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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 35.50 ASE AR 50 2014 12 12 1749-1754 |
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10.1134/S1070428014120057 doi (DE-627)SPR017498546 (SPR)S1070428014120057-e DE-627 ger DE-627 rakwb eng 540 ASE 35.50 bkl Gunchenko, P. A. verfasserin aut Structure and transformations of diamantane radical cation: Theory and experiment 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. Radical Cation (dpeaa)DE-He213 Electrochemical Oxidation (dpeaa)DE-He213 Adamantane (dpeaa)DE-He213 Diamantane (dpeaa)DE-He213 Medial Position (dpeaa)DE-He213 Novikovskii, A. A. verfasserin aut Byk, M. V. verfasserin aut Fokin, A. A. verfasserin aut Enthalten in Russian journal of organic chemistry Dordrecht : Springer Science + Business Media B.V., 1996 50(2014), 12 vom: Dez., Seite 1749-1754 (DE-627)340148543 (DE-600)2065669-5 1608-3393 nnns volume:50 year:2014 number:12 month:12 pages:1749-1754 https://dx.doi.org/10.1134/S1070428014120057 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 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_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 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_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 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 35.50 ASE AR 50 2014 12 12 1749-1754 |
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Radical Cation Electrochemical Oxidation Adamantane Diamantane Medial Position |
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Gunchenko, P. A. @@aut@@ Novikovskii, A. A. @@aut@@ Byk, M. V. @@aut@@ Fokin, A. A. @@aut@@ |
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Gunchenko, P. A. |
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Gunchenko, P. A. ddc 540 bkl 35.50 misc Radical Cation misc Electrochemical Oxidation misc Adamantane misc Diamantane misc Medial Position Structure and transformations of diamantane radical cation: Theory and experiment |
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540 ASE 35.50 bkl Structure and transformations of diamantane radical cation: Theory and experiment Radical Cation (dpeaa)DE-He213 Electrochemical Oxidation (dpeaa)DE-He213 Adamantane (dpeaa)DE-He213 Diamantane (dpeaa)DE-He213 Medial Position (dpeaa)DE-He213 |
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ddc 540 bkl 35.50 misc Radical Cation misc Electrochemical Oxidation misc Adamantane misc Diamantane misc Medial Position |
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Structure and transformations of diamantane radical cation: Theory and experiment |
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structure and transformations of diamantane radical cation: theory and experiment |
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Structure and transformations of diamantane radical cation: Theory and experiment |
| abstract |
Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. |
| abstractGer |
Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. |
| abstract_unstemmed |
Abstract Quantum chemical calculations at the DFT (B3LYP-D3, M06-2X, B3PW91) and MP2 levels of theory consistently showed that diamantane radical cation in the gas phase has D3d symmetry with two elongated apical C-H bonds. Its complexation with a nucleophilic solvent stabilizes alternative Cs structure with two elongated medial C-H bonds. This is in agreement with the behavior of diamantane under anodic oxidation conditions, which leads to predominant formation of the medial substitution product. |
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Structure and transformations of diamantane radical cation: Theory and experiment |
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