Mulliken charge characteristics of titanocene dicarboranyl: specifics of the use of polarization and diffuse wave functions

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Abstract

A systematic analysis of the orbital populations of a structurally complex organometallic complex was carried out in the Mulliken approximation using popular computing methods based on basis sets, extended with polarization and diffuse wave functions, traditionally used to describe electronically-excited states and coordinative interactions in complex compounds. A conclusion is drawn on the limitations of Mulliken’s classical approach.

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About the authors

G. V. Loukova

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Author for correspondence.
Email: gloukova@mail.ru
Russian Federation, Chernogolovka, Moscow Region

A. A. Milov

Southern Scientific Center, Russian Academy of Sciences

Email: gloukova@mail.ru
Russian Federation, Rostov-on-Don

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2. Fig. 1. Optimized structure of dicarboranyl titanocene in the S0 state.

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