Theoretical studies on carbonyl halide–water complexes

Theoretical investigations of carbonyl halide complexes, FXCO–H2O (X=F,Cl) have been performed. Structures and vibrational frequencies are determined at the MP2 and B3LYP levels of theory with basis sets up to aug-cc-pVTZ. Two conformers of FXCO–H2O complex have been found. The structures of FXCO–H2...

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Bibliographic Details
Published in:Chemical physics 2004-11, Vol.306 (1-3), p.25-34
Main Authors: Tanaka, Nobuaki, Tamezane, Takumi, Nishikiori, Hiromasa, Fujii, Tsuneo, Sisk, Wade N.
Format: Article
Language:English
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Summary:Theoretical investigations of carbonyl halide complexes, FXCO–H2O (X=F,Cl) have been performed. Structures and vibrational frequencies are determined at the MP2 and B3LYP levels of theory with basis sets up to aug-cc-pVTZ. Two conformers of FXCO–H2O complex have been found. The structures of FXCO–H2O complexes are calculated to be (I) coplanar hydrogen-bonded and (II) angular with C⋯O and O⋯H contacts. Complexation causes the CO bond elongation and the C–F bond contraction. NBO analysis revealed intermolecular charge transfers occur followed by intramolecular charge rearrangement.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2004.07.008