Ab initio calculations at 6-31++G(d,p) level have been done on H2CY⋯LiF (Y=O,S) complexes choosing ten possible orientations in each complex. The effect of correlation on complex binding energies has been studied via single point MP2 (full) calculations done on 6-31++G(d,p) geometry. Binding energies have been corrected for basis set superposition error. Frequency calculations confirm that H2CO⋯LiF and H2CS⋯LiF complexes have three and two stable forms, respectively. The most stable form in each complex has been found to have a strong lithium bonding interaction and a secondary hydrogen bondinginteraction. NBO analysis has revealed that in this form oxygen donates nσ lone pair while sulfur donates its nπlone pair. In yet another stable form of these complexes, mixed donation of π and nσ electrons have been observed.
Published in The Journal of Chemical Physics, Volume 107, Issue 11, 1997, pages 4329-4336.
Copyright 1997 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
The following article appeared in
Ammal, S. S. C., Venuvanalingam, P., & Pal, S. (1997). Lithium bonding interaction in H2CY⋯LiF (Y=O,S) complexes: A theoretical probe. The Journal of Chemical Physics, 107(11), 4329-4336. http://dx.doi.org/10.1063/1.474773
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