|
ИСТИНА |
Войти в систему Регистрация |
ИСТИНА ИНХС РАН |
||
Four Electron Aromaticity in η3-Allyltetrylenes Ar-E-η3-Allyl E= Si, Ge, Sn, Pbстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 августа 2021 г.
- Авторы: Aysin R.R., Bukalov S.S.
- Журнал: Journal of Molecular Structure
- Год издания: 2021
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Номер статьи: 130735
- DOI: 10.1016/j.molstruc.2021.130735
- Аннотация: The electronic structure and the conjugation in allyltetrylenes Ar-E-η3-C3H4 (E= Si, Ge, Sn, Pb; Ar = С6H3Trip2 (1), Ph (1′)), which exhibit the unique symmetric η3-coordination among the allyl compounds of the main groups, were studied by the DFT based methods. The QTAIM molecular graph exhibits two metal-allyl bond paths, which form 4-membered metallacycles. The advance aromaticity criteria NICS-scan, electron density of delocalized bonds (EDDB) and gauge-including magnetically induced currents (GIMIC) were firstly applied to the 1. The method results demonstrate a strong cyclic delocalization for organometallics. According to the NICS and GIMIC values, the aromaticity degree diminishes in the series Si ∼ Ge > Sn > Pb. According to the EDDB results, it increases in the series Si < Ge < Sn < Pb from 38 % to 65%. The CMO and NODB population analyses reveal the unprecedented type of aromaticity, namely the four electron in-plane Möbius type.
- Добавил в систему: Айсин Ринат Равильевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|