|
ИСТИНА |
Войти в систему Регистрация |
ИПМех РАН |
||
Ab initio quantum chemical calculation of the electronic structure of the chelate complex Ni(S2C2H2)2статья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Zakharov I.I., Startsev A.N., Yudanov I.V., Zhidomirov G.M.
- Журнал: Journal of Structural Chemistry
- Том: 37
- Номер: 2
- Год издания: 1996
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 201
- Последняя страница: 205
- Аннотация: The electronic structures and equilibrium geometries of the square-planar Ni(S2C2H2)2 complex and its dianion are calculated at the MP2 level of theory by the ab initio SCF MO LCAO method in the split-valence Gaussian basis set. The calculated two-electron affinity is 57 kJ/mole. In the ground state, the complex has a d8 configuration of Ni(II). The square-pyramidal structure of the complex is also considered. The transformation of the complex structure from square-planar to square-pyramidal involves the two-electron d-d transition. Based on the calculated electronic structure of the complex and on the experimental data on its stable dimers, we assumed an unusual valent state of nickel, Ni(IV), in the complex with the d6 electronic configuration. ©1996 Plenum Publishing Corporation.
- Добавил в систему: Жидомиров Георгий Михайлович