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Arylsulfonylation of N-isobutylaniline and its derivatives: experimental study and quantum-chemical calculationsстатья
Информация о цитировании статьи получена из
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Дата последнего поиска статьи во внешних источниках: 23 сентября 2021 г.
- Авторы: Kustova T.P., Sterlikova I.O., Klyuev M.V.
- Журнал: Russian Chemical Bulletin
- Том: 51
- Год издания: 2002
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 2157
- Последняя страница: 2160
- Аннотация: The kinetics of the reactions of benzenesubstituted Nisobutylanilines 1a—h with 3nitrobenzenesulfonyl chloride in propan2ol was studied at 298 K. To analyze the reactivi ties of compounds 1a—h in the arylsulfonylation reactions and substantiate the possible mecha nism of these reactions, the geometric, electronic, and energy characteristics of the reagents and a series of model compounds were calculated by the semiempirical quantumchemical AM1 and PM3 methods. The rate of arylsulfonylation of Nisobutylaniline and its derivatives increases directly proportional to the contributions of the s and pz orbitals of the N atoms to HOMO of amine and of the S atoms to LUMO of sulfonyl chloride. The coefficients of these AOs can be considered as the reactivity indices of the reagents used for arylsulfonylation of substituted Nisobutylanilines with aromatic sulfonyl chlorides. It was proposed that the reac tion under study is orbitalcontrolled.
- Добавил в систему: Кустова Татьяна Петровна