Ab initio Calculations of Complexes of Group IVA Element Tetrachlorides:II.Dynamics of Complex Formation of GeCl_4 with Trimethylamine

摘要

RHF/6-3lG(d) calculations of the system GeCl_4<-N(CH_3)_3 were performed with full geometry optimization and at varied Ge<-N distance.Mutual approach of the system components is accompanied by their mutual polarization followed by electron density transfer from the H atoms of the donor to the Cl atoms of the acceptor.The C,N,and Ge atoms act merely as conductors of this electron density.The total energy of the system decreases until the Ge<-N distance of 3.412 A is attained;at this distance,however,the com- plex is not yet formed.The complex formation involves an increase in the energy by 0.213 eV.The applicabi- lity of the RHF/6-31G(d) method to studying the trigonal-bipyramidal complex was assessed.