A theoretical study of some pseudo-π hydrogen-bonded complexes:: cyclopropane-HCl and tetrahedrane-HCl

Pseudo-pi hydrogen-bonded complexes consisting of hydrogen chloride and the bent C-C bond in cyclopropane (C3H6.HCl) and tetrahedrane (C4H4.HCl) have been studied by using the DFT B3LYP/6-31++G(2d,2p) method. The topological properties of the electron density distributions, p(r), of these complexes have been analyzed in terms of the theory of atoms in molecules. The nature of these pseudo-pi hydrogen bonds have also been discussed using the Laplacian of the electron density, del(2)p. As for comparison, the typical pi-type hydrogen-bonded complexes such as C2H2.HCl, C2H4.HCl and C6H6.KCl were also studied at the same level of theory. (C) 1998 Elsevier Science B.V. All rights reserved.