Investigation on the synthesize reaction possibility of M(CO)2CY-Ph3XR(M=Cr, Mn; X=Sn, Ge; Y=S, Se; R= N(C4H4), N(C8H6), C6H5)

The thermodynamics properties of synthesize reactions of Ph3SnR (R= N (C4H4), N(C8H6), C6H5) and CpM(CO)(2)CY(M=Cr, Mn; Y=S, Se), the total energy and Mulliken atomic charges of the compound products M(CO)(2)CY-Ph3XR(M=Cr, Mn; X=Sn, Ge; Y=S, Se; R= N(C4H4), N(C8H6), C6H5) with different substitute positions on the benzene ring were investigated using DFT method. The calculation results of total energy showed that the ligand was determinant of the favourable substituted position and the central metal of two different type ligands CpCr(CO)(2)CY(Y=S, Se) and CpMn(CO)(2)CY(Y=S, Se) was the key factor; whether the reactants Ph3SnR( R= N(C4H4), N(C8H6)) and Ph3SnR( R= C6H5) had the pyrrole or not had effect on the character of substituted position. The Mulliken atomic charges of central metal Sn and Ge showed that the atom charge value of Sn and Ge of M(CO)(2)CY-Ph4X was smaller than M(CO)(2)CY-Ph3XN (C4H4) and M(CO)(2)CY-Ph3XN(C8H6) (M=Cr, Mn; X=Sn, Ge; Y=S, Se) correspondingly; electron-donating trend of Ph3GeR group was stronger than that of Ph3SnR group; the pyrrole group had some conjugation effects which made the electronic distribute more even. The calculation results of thermodynamics properties of the synthesize reactions of Ph3SnR(R=N(C4H4), N(C8H6), C6H5) and CpCr(CO)CS showed that the reaction possibility was small at the general condition; ligand CpMn(CO)(2)CY(Y=S, Se) was more favorable to the reaction than CpCr(CO)(2)CY(Y=S, Se); different substituted positions would have effect on the reaction possibility apparently. Decreasing temperature would be favorable to the possibility of the reactions, but increasing temperature might be favourable to the rate of reactions.