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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Original Russian Text © G.V. Loukova, A.A. Milov, V.P. Vasiliev, 2017, published in Doklady Akademii Nauk, 2017, Vol. 476, No. 2, pp. 170–173.
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Loukova, G.V., Milov, A.A. & Vasiliev, V.P. Unusual effect of carborane ligands on the electronic properties of d 0-metal complexes. Dokl Phys Chem 476, 157–160 (2017). https://doi.org/10.1134/S0012501617090032
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DOI: https://doi.org/10.1134/S0012501617090032