Intraction of [Cp(CO)2 M≡E] with N-Hetrocyclic carben in [Cp(CO)2 M≡E←NHC(R)]+ complexes [E: Si, Ge, Sn, Pb; M: Cr, Mo, W; R:H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3. A theoretical study

Nowdays, computational chemistry techniques can describe the structure of chemical compounds as well as the nature of chemical bonds with fine accuracy. Theoretical studies including structural, interaction energy, NBO analyze on some N-heterocyclic carbene complexes (NHC) with general formula [Cp(CO)2M≡E←NHC(R)]+ (E: Si, Ge, Sn, Pb; M : Cr, Mo, W; R: H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3 ) with M06-2X level using def2-TZVP basis set have been reported. Result showed that the values of interaction energy between NHC(R) and Cp(CO)2 M≡E fragments in the complexes decreased by changing the E atoms from Si to Pb. Also the EDA analyze was used to determine the nature of C→E and M≡E bonds in the complexes with the ADF packages. Results showed that the nature of C→E bond has approximately the same orbital and electrostatic interactions, while the nature of M≡E bond is mainly orbital type.