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The Reactivity of Fluoro- and Chloro-substituents of Ethylene with Ozone: Quantum-Chemical Calculation

Наименование публикации:The Reactivity of Fluoro- and Chloro-substituents of Ethylene with Ozone: Quantum-Chemical CalculationАвторы:Попов А. А. 
Mamin E.A., Maiorov A.V.
Тематическая область:Химия
Вид публикации:Статья в журнале
Электронная публикация:НетЯзык издания:АнглийскийГод издания:2015Страна издания: Соединенные Штаты Наименование журнала или сборника:Chemical and Biochemical TechnologyНаименование издательства:Apple Academic Press, IncКод ISSN или ISBN:978-1-77188-044-2Количество страниц:14Количество печатных листов:1,75Индексация:ScopusБиблиографическая ссылка:Chemical and Biochemical Technology : materials, processing, and reliability/edited by Sergei D. Varfolomeev, DSc; A.K.Haghi, PhD, and G.E.Zaikov, DSc, Reviewers and Advisory Board Members, 2015Аннотация (реферат):

The next calculation methods: DFT B2PLYP, ab initio CASSCF, MRMP2, coupled-cluster CCSD calculations were applied to the study of the reactivity of the C=C bond of 1-monofluorethylene, 1-monochloroethylene, 1,1 -difluorethylene, 1,1-di-chloroethylene in reaction with ozone, aug-cc-pVDZ basis sets were used. Concerted and nonconcerted additions were investigated. It was shown that method CCSD is the best for modeling of reaction characteristics, MRMP2 results do not corre­spond to experiment in each case due to partial optimization. Once polar substituent is present, role of nonconcerted mechanism is greater - about 50% in 1,1-difluoreth-ylene, 98% in 1,1-dichloroethylene.


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