Computational Studies on Lewis Acidity of Boranes and Borane Cations

Abstract

The B-NMR chemical shifts for cationic boron species from chlorodiphenylborane were measured. The optimized structures and B chemical shifts for the cationic boron species were calculated by using ab initio at GIAO-HF/6-311+G(2d,p)//B3LYP/6-31+G(d). The agreement between the calculated and found chemical shifts strongly suggests that the cationic species formed by the reaction of chlorodiphenylborane with silver perchlorate in CD3NO2 is not diphenylboronium ion but diphenylboronium perchlorate. On the basis of structural characters of this cationic species, cationic boron species were discussed the possibility as Lewis acids.