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High Energy Chemistry

, Volume 52, Issue 5, pp 384–389 | Cite as

Modeling of Charge Transfer Excited States of Titanocene Dicarboranyl

  • G. V. Loukova
  • A. A. Milov
  • V. P. Vasiliev
  • V. I. Minkin
Photonics

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.

Keywords

d0 metal complex electronically excited states ligand-to-metal charge transfer frontier orbitals density functional theory TDDFT 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • G. V. Loukova
    • 1
  • A. A. Milov
    • 2
  • V. P. Vasiliev
    • 1
  • V. I. Minkin
    • 2
    • 3
  1. 1.Institute of Problems of Chemical PhysicsRussian Academy of SciencesChernogolovkaRussia
  2. 2.Southern Scientific CenterRussian Academy of SciencesRostov-on-DonRussia
  3. 3.Institute of Physical and Organic ChemistrySouthern Federal UniversityRostov-on DonRussia

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