Semnan University Press Applied Chemistry Today 2981-2437 12 44 2017 09 23 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 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 23 32 2375 10.22075/chem.2017.2375 FA Mahdi Bayat Elham Soltani Journal Article 2016 08 10 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. 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. https://chemistry.semnan.ac.ir/article_2375_b823d7b74983596ff3cc69432f4542f2.pdf