Theoretical Studies on Nature of C→E and E→M bonds in [NHC→E2H4→M(CO)5] (E=Ge, Sn, Pb, M=Cr, Mo, W) Complexes

Document Type : Original Article

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Abstract

In this project, theoretical studies on structure and nature of  C→E  and E→M  bonds in some N-heterocyclic carbene complexes with general formula [NHC→E2H4→M(CO)5]; (E=Ge, Sn, Pb),(M=Cr,Mo,W) at M06/def2-TZVP level of theory have been reported. The interaction energies of  C→E and E→M bonds for latter complexes were calculated and the results showed that the interaction energy in the presence of same substituents and M atom was decreased from Ge to Pb.  Also, the amount of charges of elements in the complexes, charge transfer and Wiberg bond indices  were calculated through NBO analysis. The EDA analysis was also used to nature of evaluated bonds in the latter complexes with ADF packages. The results showed that the contribution of electrostatic character in mentioned bonds of complexes studied here is larger than covalent character.

References

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Applied Chemistry Today
Volume 12, Issue 44
September 2017
Pages 23-32

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