DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes

DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes

Dades bibliogràfiques
Parent link:	Journal of Molecular Modeling: Scientific Journal Vol. 17, iss. 11.— 2011.— [P. 2759-2771]
Altres autors:	Filimonov V. D. Viktor Dmitrievich, Poleshchuk O. Kh. Oleg Khemovich, Krasnokutskaya E. A . Elena Aleksandrovna, Frenking G. Gernot
Sumari:	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
Idioma:	anglès
Publicat:	2011
Matèries:	электронный ресурс труды учёных ТПУ iodination chlorination хлорирование иодирование
Accés en línia:	http://dx.doi.org/10.1007/s00894-011-0964-0
Format:	Electrònic Capítol de llibre
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=636563

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