REACTION-PATH FOR THE INSERTION REACTION OF SNCL2 INTO THE PT-CL BOND- AN AB-INITIO STUDY

The reaction pathway for the insertion reaction of SnCl2 into the Pt-C l bond on the cis-Pt(Cl)(2)(PH3)(2) compound was investigated at the a b initio MO level of theory. The optimized structure obtained for the transition state indicates that this reaction proceeds through a three -center transition state, and the formed intermediate cis-Pt(Cl)(PH3)( 2)(SnCl3) easily isomerizes to the trans-Pt(Cl)(PH3)(2)(SnCl3) compoun d. The nature of the bonds was investigated with the charge decomposit ion analysis (CDA) method and this method indicates that the SnCl3 gro up is a stronger trans director than is the PH3 group. (C) 1997 John W iley & Sons, Inc.