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Development of "Structure-Property" Models in Nucleophilic Substitution Reactions Involving Azidesстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 2 апреля 2015 г.
- Авторы: Nugmanov R.I., Madzhidov T.I., Khaliullina G.R., Baskin I.I., Antipin I.S., Varnek A.A.
- Журнал: Journal of Structural Chemistry
- Том: 55
- Номер: 6
- Год издания: 2014
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 1026
- Последняя страница: 1032
- DOI: 10.1134/S0022476614060043
- Аннотация: This paper reports a predictive model for the rate constant of the bimolecular nucleophilic substitution involving the azide moiety. It predicts reaction rate constants in different solvents, including organic mixtures, and with different organic and inorganic azides as reactants. The optimal descriptors describing solvent effects and a cation type in the azide salt were suggested. A reasonably good predictive performance of the model in cross-validation has been demonstrated. The model was applied to predict the rates of the reactions between sodium azide with two conformers of calixarenes as well as 3-bromopropyl phenyl ester. For sterically non-hindered molecules, a good agreement between predicted and experimental reaction rates was observed. On the other hand, the model poorly reproduces the results for sterically hindered molecules.
- Добавил в систему: Баскин Игорь Иосифович