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Bond orders and electron delocalization indices for S-N, S-C, S-S bonds in 1,2,3-dithiazole systems. 2021, 31, 680–683,статья
Дата последнего поиска статьи во внешних источниках: 17 ноября 2021 г.
- Авторы: Bartashevich E., Mukhitdinova S., Tsirelson V.
- Журнал: Mendeleev Communications
- Том: 31
- Год издания: 2021
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 680
- Последняя страница: 683
- DOI: 10.1016/j.mencom.2021.09.029
- Аннотация: A parametric QTAIM-based (topological) model of bond orders and a modification of the Pauling bond order model are proposed for N,S-containing heterocycles, in particular, for 1,2,3-dithiazoles and 1,2,3-dithiazolium systems, which are prone to the formation of stable radicals and thereforeare promising compounds in photovoltaics. These models have been parameterized for covalent S–N, S–C and S–S bonds using the electron delocalization indices. A modified Pauling’s bond order model uses turning radii, that is, the distances within which the potential acting on an electron in a system still tends to return that electron to the atomic basin, and avoids the need to choose the hybridization stateof bound atoms arbitrarily
- Добавил в систему: Цирельсон Владимир Григорьевич