Modeling of the molecular and electronic structures of some mono- and biosmium complexes of fullerene C60 |
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| Authors: | E G Gal��pern A R Sabirov Yu N Novikov I V Stankevich |
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| Institution: | 1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991, Moscow, Russian Federation
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| Abstract: | The modeling of the molecular and electronic structures of the following mono- and biosmium complexes of fullerene C60 was performed by quantum chemical methods (MNDO/PM3 and DFT/PBE): (??2-C60)Os(PPh3)2(CO)CNMe], (??2,??2-C60)Os(PPh3)2(CO)(CNMe)]2, (??2-C60)Os(PH3)2(CO)H], (??2,??2-C60)Os(PH3)2(CO)H]2, (??2-C60)Os(PH3)2(CO)CNMe], (??2,??2-C60)Os(PH3)2(CO)CNMe]2, and (5-C60H5)Os(C5H5)], (5, 5-C60H10)Os(C5H5)]2.The osmium atoms in the first six complexes are ??2-coordinated by fullerene C60. In the last two complexes, the ??5-coordination mode is observed. The structures of the radical anions of these complexes were calculated. The energies of the frontier orbitals were evaluated. The acceptor properties of the complexes are discussed. The electron affinities were estimated in two ways: from the energy of the lowest unoccupied molecular orbital (LUMO) and as the energy difference between the neutral molecule and its radical anion. |
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