TY - JOUR
T1 - Semiempirical calculations for interacting molecular systems. IV. Molecular electrostatic potentials for oxygen donors of electrons
AU - Adamowicz, L.
AU - Sadlej, J.
N1 - Funding Information:
work was supported
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1977/9
Y1 - 1977/9
N2 - 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.
AB - 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.
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U2 - 10.1016/0378-4487(77)80004-6
DO - 10.1016/0378-4487(77)80004-6
M3 - Article
AN - SCOPUS:49449127636
VL - 10
SP - 283
EP - 290
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
SN - 0167-7322
IS - 4
ER -