Large Effect on Borane Bond Dissociation Energies Resulting from Coordination by Lewis Bases

摘要

Ab initio molecular orbital calculations at the G-2 and CBS-4 levels of theory were used to determine hemolytic bond dissociation energies (BDE's) for the B-H bonds in a series of donor-acceptor complexes of borane. The B-H bonds of four-coordinate boron were found to be weaker than those of three-coordinate boron.