Topological analysis of transition states of the concerted molecular decomposition of haloalkanes and alcohols with HHal and HOH elimination


Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

The quantum chemical modeling and topological analysis of transition states of the concerted molecular decomposition of haloalkanes and alcohols with the elimination of HHal and HOH were performed for the ten compounds. The possibility of formation of two types of transition states was mentioned, and their electronic structures were studied. The influence of the alkyl substituent at the C atoms on the binding energy and the nature of the transition state was shown. The decomposition activation energies were calculated using the method of density functional theory (DFT/B3LYP/6-311++G**) and the intersecting parabolas method. The calculated results were compared, and their agreement was shown.

Авторлар туралы

N. Emel´yanova

Institute of Problems of Chemical Physics, Russian Academy of Sciences

Хат алмасуға жауапты Автор.
Email: n_emel@mail.ru
Ресей, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432

T. Pokidova

Institute of Problems of Chemical Physics, Russian Academy of Sciences

Email: n_emel@mail.ru
Ресей, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432

Қосымша файлдар

Қосымша файлдар
Әрекет
1. JATS XML

© Springer Science+Business Media New York, 2016