Charge Characteristics of Titanocene Dicarboranyl by the Mulliken Method

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Abstract

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.

About the authors

G. V. 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. A. Milov

Southern Scientific Center (Federal Research Center), Russian Academy of Sciences

Author for correspondence.
Email: gloukova@mail.ru
Rostov-on-Don, 344006 Russia

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Copyright (c) 2023 Г.В. Лукова, А.А. Милов