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Thermodynamic selectivity of multicenter chemical reactions. A statistical quantification of a widespread intuitive approach and its application to reactions of fullerenesстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 сентября 2018 г.
- Авторы: Sabirov Denis Sh, Shepelevich Igor S., Tumanskii Boris L.
- Журнал: Computational and theoretical chemistry
- Том: 1138
- Год издания: 2018
- Издательство: Elsevier
- Местоположение издательства: United States
- Первая страница: 84
- Последняя страница: 90
- DOI: 10.1016/j.comptc.2018.06.002
- Аннотация: Currently, there are many ways to estimate the selectivity of chemical reactions but none of them has the universal character. Therefore, novel approaches are introduced and developed. In the present study, we quantify a comparison of thermodynamic parameters of alternative reaction modes and propose the corresponding equation for thermodynamic selectivity describing the set of the one-type parallel reactions. It is defined as the ratio of the average difference in the ΔHr (or ΔGr) values of the alternative reaction modes to the average ΔHr (or ΔGr) value of the set. The application of this approach to addition reactions of fullerenes demonstrates good agreement with the relevant experimental data and general chemical notions.
- Добавил в систему: Сабиров Денис Шамилевич