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Modeling of Charge Transfer Excited States of Titanocene Dicarboranyl |
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| Authors: | G. V. Loukova A. A. Milov V. P. Vasiliev V. I. Minkin |
| Affiliation: | 1.Institute of Problems of Chemical Physics,Russian Academy of Sciences,Chernogolovka,Russia;2.Southern Scientific Center,Russian Academy of Sciences,Rostov-on-Don,Russia;3.Institute of Physical and Organic Chemistry,Southern Federal University,Rostov-on Don,Russia |
| Abstract: | Modern quantum-chemical methods have been used to model and assign the bands of the electronic spectrum in the near UV–visible region of a structurally intricate metal complex with organometallic σ and π bonds. The properties of the frontier and nearest molecular orbitals and the nature of the electronic transitions with ligand-to-metal charge transfer have been estimated. |
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