A G2 study of H3BXHn (X = N, O, F, P, S, and Cl) donor-acceptor complexes

Complexation energies of H3BXHn complexes (X = N, O, F, P, S, and Cl; n = 1 , 2, 3) have been computed at the G2 level of theory. G2 results show that the H3BXH3 (X = N, P) complexes are more stable than H3BXH2(X = O, S) and H 3BXH (X= F, Cl) ones. This stability was related completely either to the n ature of donor compounds, and to the pyramidalization of the monoborane. Tw o linear correlations were established. The first one is between experiment al proton affinity of the XHn donor compounds, and complexation energies of the H3BXHn complexes. The second correlation is between the angle HBH bond angles and the complexation energies of the H3BXHn, complexes calculated a t the G2 level of theory. (C) 1999 Elsevier Science B.V. All rights reserve d.