DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes; Journal of Molecular Modeling; Vol. 17, iss. 11
| Parent link: | Journal of Molecular Modeling: Scientific Journal Vol. 17, iss. 11.— 2011.— [P. 2759-2771] |
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| Otros Autores: | , , , |
| Sumario: | Title screen Quantum chemical calculations at the B3LYP/6-311G* level have been carried out in order to investigate the reaction mechanisms of the iodination of benzene and its monosubstituted derivatives with ICl, I+, I 3 + and reagents containing N–I and O–I bonds as the iodinating agents. The results are compared with those obtained for chlorination by Cl+ and Cl2, both in the gas phase and in methanol solution using the PCM solvent model. We have also used the MP2/DGDZVP level of theory and the IEFPCM model to perform comparisons in a few cases. The thermodynamic parameters for the reactions have been calculated, the structures of the intermediate products (?- and ?-complexes) and transition states have been optimized, and the profiles of the free energy surfaces have been constructed Режим доступа: по договору с организацией-держателем ресурса |
| Lenguaje: | inglés |
| Publicado: |
2011
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| Materias: | |
| Acceso en línea: | http://dx.doi.org/10.1007/s00894-011-0964-0 |
| Formato: | Electrónico Capítulo de libro |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=636563 |
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| 200 | 1 | |a DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes |f V. D. Filimonov [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: p. 2771 (31 tit.)] | ||
| 330 | |a Quantum chemical calculations at the B3LYP/6-311G* level have been carried out in order to investigate the reaction mechanisms of the iodination of benzene and its monosubstituted derivatives with ICl, I+, I 3 + and reagents containing N–I and O–I bonds as the iodinating agents. The results are compared with those obtained for chlorination by Cl+ and Cl2, both in the gas phase and in methanol solution using the PCM solvent model. We have also used the MP2/DGDZVP level of theory and the IEFPCM model to perform comparisons in a few cases. The thermodynamic parameters for the reactions have been calculated, the structures of the intermediate products (?- and ?-complexes) and transition states have been optimized, and the profiles of the free energy surfaces have been constructed | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | 1 | |t Journal of Molecular Modeling |o Scientific Journal | |
| 463 | 1 | |t Vol. 17, iss. 11 |v [P. 2759-2771] |d 2011 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a iodination | |
| 610 | 1 | |a chlorination | |
| 610 | 1 | |a хлорирование | |
| 610 | 1 | |a иодирование | |
| 701 | 1 | |a Filimonov |b V. D. |c Russian chemist |c Professor of the TPU |f 1945- |g Viktor Dmitrievich |3 (RuTPU)RU\TPU\pers\26423 |9 12127 | |
| 701 | 1 | |a Poleshchuk |b O. Kh. |c chemist |c Professor - consultant of Yurga Institute of Technology, TPU Affiliate, Doctor of chemical sciences |f 1947- |g Oleg Khemovich |3 (RuTPU)RU\TPU\pers\31825 | |
| 701 | 1 | |a Krasnokutskaya |b E. A . |c organic chemist |c Professor of Tomsk Polytechnic University, Doctor of chemical sciences |f 1966- |g Elena Aleksandrovna |3 (RuTPU)RU\TPU\pers\31829 |9 15924 | |
| 701 | 1 | |a Frenking |b G. |g Gernot | |
| 801 | 2 | |a RU |b 63413507 |c 20180306 |g RCR | |
| 856 | 4 | |u http://dx.doi.org/10.1007/s00894-011-0964-0 | |
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