Theoretical Study of the Germylene Insertion Reaction into the A-H Bond of First-Row and Second-Row AHn Hydrides

Abstract

The in ser tion of dimethylgermylene into the A -H bond of A H n hy drides is cal cu lated us ing the CCSD(T) method in comparsion with the den sity func tional the ory (B3LYP) with the 6-311G* ba sis set. Th e B3LYP val ues re pro duce the CCSD(T) re sults very well. The pres ent the o ret i cal cal cu la tions sug g est that (a) for germylene in ser tions there is a very clear trend to ward lower ac ti va tion bar ri ers and more exo ther mic in ter ac tions on go ing from left to right along a given row, and (b) for the sec ond-row hy drides, the in ser tion re ac tions are more exo ther mic than for the first-row hy drides, and the re ac tion bar ri ers are lower.