Unusual effect of carborane ligands on the electronic properties of d0-metal complexes |
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Authors: | G. V. Loukova A. A. Milov V. P. Vasiliev |
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Affiliation: | 1.Institute of Problems of Chemical Physics,Russian Academy of Sciences,Chernogolovka, Moscow oblast,Russia;2.Southern Scientific Center,Russian Academy of Sciences,Rostov-on-Don,Russia |
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Abstract: | 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 d 0-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. |
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