Open AccessLithium bonding interaction in H2CY⋯LiF (Y=O,S) complexes: A theoretical probe
Author(s) -
S. Salai Cheettu Ammal,
Ponnambalam Venuvanalingam,
Sourav Pal
Publication year - 1997
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.474773
Subject(s) - lone pair , chemistry , natural bond orbital , lithium (medication) , hydrogen bond , ab initio , crystallography , atomic physics , computational chemistry , ionic bonding , electron pair , binding energy , basis set , electron , ion , density functional theory , molecule , physics , medicine , organic chemistry , quantum mechanics , endocrinology
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 bonding interaction. NBO analysis has revealed that in this form oxygen donates nσ lone pair while sulfur donates its nπ lone pair. In yet another stable form of these complexes, mixed donation of π and nσ electrons have been observed.
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