Semiempirical calculations for interacting molecular systems. IV. Molecular electrostatic potentials for oxygen donors of electrons

CNDO/2 model calculations were performed for the hydrogen bonding between the HF molecule and a series of different oxygen lone pair donors. The possibility to form one or two hydrogen bonds by two lone pairs of oxygen in H₂O, CH₃OH and (CH₃)₂O is discussed in terms of the molecular electrostatic potential in the outer molecular space. This technique is shown to be capable of explaining experimentally observed trends.