Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory
Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Guerra, Doris [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2007 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer-Verlag 2007 |
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| Übergeordnetes Werk: |
Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 118(2007), 2 vom: 24. Feb., Seite 325-335 |
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| Übergeordnetes Werk: |
volume:118 ; year:2007 ; number:2 ; day:24 ; month:02 ; pages:325-335 |
| Links: |
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| DOI / URN: |
10.1007/s00214-007-0263-0 |
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| Katalog-ID: |
SPR002058359 |
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| 100 | 1 | |a Guerra, Doris |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory |
| 264 | 1 | |c 2007 | |
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| 520 | |a Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. | ||
| 650 | 4 | |a Philicity |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Electrophilicity |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Spin polarized density functional theory |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Triplet carbenes |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Singlet carbenes |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Chemical reactivity |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Andrés, Juan |4 aut | |
| 700 | 1 | |a Chamorro, Eduardo |4 aut | |
| 700 | 1 | |a Pérez, Patricia |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Theoretical chemistry accounts |d Berlin : Springer, 1962 |g 118(2007), 2 vom: 24. Feb., Seite 325-335 |w (DE-627)25490971X |w (DE-600)1463180-5 |x 1432-2234 |7 nnns |
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10.1007/s00214-007-0263-0 doi (DE-627)SPR002058359 (SPR)s00214-007-0263-0-e DE-627 ger DE-627 rakwb eng Guerra, Doris verfasserin aut Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory 2007 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2007 Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. Philicity (dpeaa)DE-He213 Electrophilicity (dpeaa)DE-He213 Spin polarized density functional theory (dpeaa)DE-He213 Triplet carbenes (dpeaa)DE-He213 Singlet carbenes (dpeaa)DE-He213 Chemical reactivity (dpeaa)DE-He213 Andrés, Juan aut Chamorro, Eduardo aut Pérez, Patricia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 118(2007), 2 vom: 24. Feb., Seite 325-335 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:118 year:2007 number:2 day:24 month:02 pages:325-335 https://dx.doi.org/10.1007/s00214-007-0263-0 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_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_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_267 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 AR 118 2007 2 24 02 325-335 |
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10.1007/s00214-007-0263-0 doi (DE-627)SPR002058359 (SPR)s00214-007-0263-0-e DE-627 ger DE-627 rakwb eng Guerra, Doris verfasserin aut Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory 2007 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2007 Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. Philicity (dpeaa)DE-He213 Electrophilicity (dpeaa)DE-He213 Spin polarized density functional theory (dpeaa)DE-He213 Triplet carbenes (dpeaa)DE-He213 Singlet carbenes (dpeaa)DE-He213 Chemical reactivity (dpeaa)DE-He213 Andrés, Juan aut Chamorro, Eduardo aut Pérez, Patricia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 118(2007), 2 vom: 24. Feb., Seite 325-335 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:118 year:2007 number:2 day:24 month:02 pages:325-335 https://dx.doi.org/10.1007/s00214-007-0263-0 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_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_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_267 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 AR 118 2007 2 24 02 325-335 |
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10.1007/s00214-007-0263-0 doi (DE-627)SPR002058359 (SPR)s00214-007-0263-0-e DE-627 ger DE-627 rakwb eng Guerra, Doris verfasserin aut Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory 2007 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2007 Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. Philicity (dpeaa)DE-He213 Electrophilicity (dpeaa)DE-He213 Spin polarized density functional theory (dpeaa)DE-He213 Triplet carbenes (dpeaa)DE-He213 Singlet carbenes (dpeaa)DE-He213 Chemical reactivity (dpeaa)DE-He213 Andrés, Juan aut Chamorro, Eduardo aut Pérez, Patricia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 118(2007), 2 vom: 24. Feb., Seite 325-335 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:118 year:2007 number:2 day:24 month:02 pages:325-335 https://dx.doi.org/10.1007/s00214-007-0263-0 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_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_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_267 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 AR 118 2007 2 24 02 325-335 |
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10.1007/s00214-007-0263-0 doi (DE-627)SPR002058359 (SPR)s00214-007-0263-0-e DE-627 ger DE-627 rakwb eng Guerra, Doris verfasserin aut Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory 2007 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2007 Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. Philicity (dpeaa)DE-He213 Electrophilicity (dpeaa)DE-He213 Spin polarized density functional theory (dpeaa)DE-He213 Triplet carbenes (dpeaa)DE-He213 Singlet carbenes (dpeaa)DE-He213 Chemical reactivity (dpeaa)DE-He213 Andrés, Juan aut Chamorro, Eduardo aut Pérez, Patricia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 118(2007), 2 vom: 24. Feb., Seite 325-335 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:118 year:2007 number:2 day:24 month:02 pages:325-335 https://dx.doi.org/10.1007/s00214-007-0263-0 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_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_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_267 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 AR 118 2007 2 24 02 325-335 |
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10.1007/s00214-007-0263-0 doi (DE-627)SPR002058359 (SPR)s00214-007-0263-0-e DE-627 ger DE-627 rakwb eng Guerra, Doris verfasserin aut Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory 2007 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2007 Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. Philicity (dpeaa)DE-He213 Electrophilicity (dpeaa)DE-He213 Spin polarized density functional theory (dpeaa)DE-He213 Triplet carbenes (dpeaa)DE-He213 Singlet carbenes (dpeaa)DE-He213 Chemical reactivity (dpeaa)DE-He213 Andrés, Juan aut Chamorro, Eduardo aut Pérez, Patricia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 118(2007), 2 vom: 24. Feb., Seite 325-335 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:118 year:2007 number:2 day:24 month:02 pages:325-335 https://dx.doi.org/10.1007/s00214-007-0263-0 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_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_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_267 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 AR 118 2007 2 24 02 325-335 |
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Enthalten in Theoretical chemistry accounts 118(2007), 2 vom: 24. Feb., Seite 325-335 volume:118 year:2007 number:2 day:24 month:02 pages:325-335 |
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Enthalten in Theoretical chemistry accounts 118(2007), 2 vom: 24. Feb., Seite 325-335 volume:118 year:2007 number:2 day:24 month:02 pages:325-335 |
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Guerra, Doris @@aut@@ Andrés, Juan @@aut@@ Chamorro, Eduardo @@aut@@ Pérez, Patricia @@aut@@ |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR002058359</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519124413.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201001s2007 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s00214-007-0263-0</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR002058359</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s00214-007-0263-0-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Guerra, Doris</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2007</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Springer-Verlag 2007</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Philicity</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Electrophilicity</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Spin polarized density functional theory</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Triplet carbenes</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Singlet carbenes</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Chemical reactivity</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Andrés, Juan</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Chamorro, Eduardo</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Pérez, Patricia</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Theoretical chemistry accounts</subfield><subfield code="d">Berlin : Springer, 1962</subfield><subfield code="g">118(2007), 2 vom: 24. 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Guerra, Doris |
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Guerra, Doris misc Philicity misc Electrophilicity misc Spin polarized density functional theory misc Triplet carbenes misc Singlet carbenes misc Chemical reactivity Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory |
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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory Philicity (dpeaa)DE-He213 Electrophilicity (dpeaa)DE-He213 Spin polarized density functional theory (dpeaa)DE-He213 Triplet carbenes (dpeaa)DE-He213 Singlet carbenes (dpeaa)DE-He213 Chemical reactivity (dpeaa)DE-He213 |
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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory |
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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory |
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Guerra, Doris Andrés, Juan Chamorro, Eduardo Pérez, Patricia |
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10.1007/s00214-007-0263-0 |
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understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory |
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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory |
| abstract |
Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. © Springer-Verlag 2007 |
| abstractGer |
Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. © Springer-Verlag 2007 |
| abstract_unstemmed |
Abstract Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = –$ NO_{2} $ , –CN, –CHO, –F, –H, –$ CH_{3} $ , –OH, –$ OCH_{3} $ , –$ NH_{2} $ ; X = –F, –Cl, –Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely %${f^{+}_{\rm{NS},k}}%$ and %${f^{+}_{\rm{SS},k}}%$ . For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global %${(\omega _{\rm{N}})}%$ and local electrophilicity index %${(\omega _{\rm{N,C}})}%$ , and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes. © Springer-Verlag 2007 |
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| title_short |
Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory |
| url |
https://dx.doi.org/10.1007/s00214-007-0263-0 |
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Andrés, Juan Chamorro, Eduardo Pérez, Patricia |
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| doi_str |
10.1007/s00214-007-0263-0 |
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2024-07-04T01:38:24.660Z |
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7.3994265 |