arachno-2-Gallatetraborane(10), H2GaB3H8: an ab initio molecular quantum mechanical study

Abstract

The isomers arachno-2-gallatetraborane(10) and arachno-1-gallatetraborane(10) have been studied by ab initio molecular quantum mechanical methods, following the synthesis of the 2-derivative by Downs and coworkers; substantial basis sets, e.g. Ga (14s 11p 6d/7s 5p 3d), have been used in conjunction with the self-consistent-field approximation and both structures are genuine minima, the terminal gallium structure being predicted to lie lower than its isomer by 24 kcal mol^–1(1 cal = 4.184 J).