Molecular orbital calculations on transition metal complexes |
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Authors: | Clack Denis W Warren Keith D |
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Institution: | (1) Department of Chemistry, University College, Cardiff, Wales, UK |
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Abstract: | INDO SCF MO calculations are reported for the complexes (C5H5)M(C7H7) (M = Ti, V and Cr), and for the corresponding V and Cr cations. The results correctly predict1
A
1 ground states for the V+ and the neutral Ti and Cr species, and for the neutral V and Cr+ complexes confirm the2
A
1 ground levels. The formally metald-levels followed theH
core sequencee
2<a
1<e
1, and the most important interactions were those between the metale
2 level and the ligand C7H7 -orbitals, and between the metale
1 level and the ligand C5H5 -orbitals. Calculations also satisfactorily reproduced other experimental quantities, and the results indicate that thee
2 ligand interaction becomes more important, and thee
1 ligand interaction less important, with increasing size of the ligand ring. |
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Keywords: | Mixed sandwich complexes of Ti V and Cr INDO SCF MO calculations on " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
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