I. Rozas et al., INVERSE HYDROGEN-BONDED COMPLEXES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(23), 1997, pp. 4236-4244
A theoretical study of the linear and multiple approximation in a seri
es of complexes formed by molecules with electron-rich hydrogen atoms
has been carried out. The interaction energy (taking into account the
zero-point energy and the basis set superposition error), the atomic c
harges, and the electron density of the monomers and complexes have be
en evaluated at the MP2/6-311++G* level. The linear complexes, which
show a strong similarity to the standard hydrogen bonds except for the
reverse direction of the electron transfer, could be defined as inver
se hydrogen bonds.