Unusual effect of carborane ligands on the electronic properties of d0-metal complexes
- Autores: Loukova G.V.1, Milov A.A.2, Vasiliev V.P.1
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Afiliações:
- Institute of Problems of Chemical Physics
- Southern Scientific Center
- Edição: Volume 476, Nº 1 (2017)
- Páginas: 157-160
- Seção: Physical Chemistry
- URL: https://journals.rcsi.science/0012-5016/article/view/153718
- DOI: https://doi.org/10.1134/S0012501617090032
- ID: 153718
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Resumo
Modern quantum-chemical and photophysical methods have been used to study the structure of the frontier molecular orbitals and the nature of ligand-to-metal charge transfer (LMCT) transitions of structurally complex d0-metallocenes. It has been shown that such metal complexes with carboranyl ligands have emissive LMCT states with preferential charge transfer from aromatic π-ligands to the metal and a large electric dipole moment. The electronic excitation and absorption spectra were simulated for the first time, and dipole moments of metal complexes containing metal–carbon σ- and π-bonds were estimated, which is of fundamental importance for the development of molecular photonics.
Sobre autores
G. Loukova
Institute of Problems of Chemical Physics
Autor responsável pela correspondência
Email: gloukova@mail.ru
Rússia, Chernogolovka, Moscow oblast, 142432
A. Milov
Southern Scientific Center
Email: gloukova@mail.ru
Rússia, Rostov-on-Don, 344006
V. Vasiliev
Institute of Problems of Chemical Physics
Email: gloukova@mail.ru
Rússia, Chernogolovka, Moscow oblast, 142432
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