Computational investigation of [formula omitted] ( n = 0–3; X = F, Cl, and Br) interactions

Abstract

The C H 3 − n X n + N H 3 ( n = 0–3; X = F, Cl, and Br) donor–acceptor complexes were investigated at the G2MP2 level of theory. The G2MP2 results show that the successive fluorine, chlorine, and bromine substitution on the carbon decreases the stability of C H 3 − n F n + N H 3 , C H 3 − n C l n + N H 3 , and C H 3 − n B r n + N H 3 complexes. The NBO partitioning scheme shows that elongation of C F, C Cl, and C Br bond lengths upon complexation may be attributed to a decrease in the “s” character of these bonds. It also shows that there is no correlation between charge transfer and the complexation energy.