Abstract
The electronic structure and bonding of the dinuclear low-valent molybdenum thiolato-bridged complexes, [Mo 2(μ-SR) 2(CO) 8] n− ( n = 2, 1; n = 0, 2; R = CH 2COOEt), Mo 2(μ-SR) 2(CO) 6(NCCH 3) 2 ( 3) and [Mo 2(μ- S, S-C 6H 4-1,2(CO) 7] 2− ( 4), have been studied using the EHMO method. On the basis of analysis of the MO energies, orbital characteristics, atomic charges and Mulliken bond orders, the possible oxidation of these complexes was discussed. The Walsh diagram shows that further two-electron oxidation of 2 would be very unlikely. However, because 4 contains a non-planar MoS 2Mo bimetallic core, an irreversible one-electron oxidation in solution could take place to form a monoanion complex [Mo 2(μ- S, S-C 6H 4-1,2)(CO) 7(NCH)] 1−.
Published Version
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