Computational Investigation of SO₃−NH_3-nX_n (n = 0−3; X = F, Cl) Interactions

Abstract

The SO3−NH3-nXn (n = 0−3; X = F, Cl) acceptor−donor complexes have been investigated at the G2MP2 level of theory. The G2MP2 results show that the successive fluorine and chlorine substitution on the nitrogen decreases the stability of SO3−NH3-nFn and SO3−NH3-nCln complexes, in accord with the decreasing basicity of the NH3-nFn and NH3-nCln ligands. The natural bond orbital (NBO) partitioning schemes show that the shortening of the N−F and N−Cl bond lengths, upon complexation, is due to an increasing "s" character in these bonds.