电邮这篇文章 Charge Characteristics of Titanocene Dicarboranyl by the Mulliken Method
- 作者: Lukova G.1, Milov A.2
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隶属关系:
- Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
- Southern Scientific Center (Federal Research Center), Russian Academy of Sciences
- 期: 卷 57, 编号 6 (2023)
- 页面: 437-442
- 栏目: ФОТОНИКА
- URL: https://journals.rcsi.science/0023-1193/article/view/232775
- DOI: https://doi.org/10.31857/S0023119323060104
- EDN: https://elibrary.ru/RUVRII
- ID: 232775
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详细
For the first time, charge characteristics of an organometallic complex with a radiative LMCT (ligand-to-metal charge transfer) state have been systematically evaluated using 124 methods of different levels of theory (for Ti(η5:η1-CpCMe2CB10H10C)2 taken as an example). It has been concluded that the results of calculation in the Mulliken approximation are reliable.
作者简介
G. Lukova
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Email: gloukova@mail.ru
Chernogolovka, Moscow oblast, 142432 Russia
A. Milov
Southern Scientific Center (Federal Research Center), Russian Academy of Sciences
编辑信件的主要联系方式.
Email: gloukova@mail.ru
Rostov-on-Don, 344006 Russia
参考
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