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- W1515074393 abstract "Abstract INDO SCF MO calculations are reported for the complexes (C 5 H 5 )M(C 6 H 6 ) (M = Cr and Mn) and for the corresponding cations. A 2 A 1 ground state is correctly predicted for the neutral Cr system, and other experimental quantities are satisfactorily reproduced. The dominantly metal d -levels yield the H core sequence e 2 a 1 e 1 and the principal interactions were found to be those between the metal e 1 level and the π-orbitals of the C 5 H 5 ligand, and between the metal e 2 level and the ligand C 6 H 6 π-orbitals. From the state energies of the formally 3 d 5 species estimates were made of the one-electron 3 d splittings in the ligand field model, and comparisons made with similar results for M(C 5 H 5 ) 2 , M(C 6 H 6 ) 2 , and (C 5 H 5 )M(C 7 H 7 ) systems: these indicated the general validity of the bonding scheme in which the extent of the metal—ligand interaction via the e 1 and e 2 3 d levels varied systematically with the sizes of the ligand rings." @default.
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- W1515074393 date "1978-09-01" @default.
- W1515074393 modified "2023-09-24" @default.
- W1515074393 title "Molecular orbital calculations on transition metal complexes" @default.
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- W1515074393 doi "https://doi.org/10.1016/s0022-328x(00)94024-5" @default.
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