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DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for e-caprolactone polymerizationстатья
- Авторы: Zabalov Maxim V., Mankaev Badma N., Egorov Mikhail P., Karlov Sergey S.
- Журнал: Mendeleev Communications
- Том: 32
- Номер: 4
- Год издания: 2022
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 460
- Последняя страница: 463
- DOI: 10.1016/j.mencom.2022.07.011
- Аннотация: DFT simulations of ring-opening polymerization of e-caprolactone in the presence of two stannylenes based on bis(2-amidoethyl)amine ligands demonstrated that rate limiting step of the whole process is the nucleophilic attack of a metal initiator with the formation of the tetrahedral carbon from sp2 carbon atom of the carboxy group. The presence of electron-withdrawing groups at the terminal nitrogen atoms of the ligands leads to decrease in the activation energy of the rate limiting step.
- Добавил в систему: Манкаев Бадма Николаевич