A DFT Analysis of Structural and Electronic Features of [Mo(CO)6‐n(SiX)n] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes
Akhil K. Sivan,
Jisha Mary Thomas,
Thayalaraj Christopher Jeyakumar
Abstract:DFT was used to analyze the molecular and electronic structures of the mono, di‐ and tri‐substituted isomers of [Mo(CO)6‐n(SiX)n] (where, X=O, S, Se, Te) and they were compared to the Mo(CO)6 complex. The total energy of all the complexes indicates that the trans isomer is slightly more stable than the cis isomer, but the stability of the fac and mer isomers is comparable. The HOMO‐LUMO energy gap of the complexes was determined and it indicated that the energy gap of the newly designed complexes is smaller th… Show more
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