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Title: CONTRASTING BEHAVIOR OF HYDROGEN-FLUORIDE AND HYDROGEN-CHLORIDE IN THE FORMATION OF WEAK COMPLEXES WITH METHANE
Authors: Nguyen, Minh Tho ×
COUSSENS, B
VANQUICKENBORNE, LG
FOWLER, PW #
Issue Date: 1990
Publisher: ELSEVIER SCIENCE BV
Series Title: Chemical Physics Letters vol:175 issue:6 pages:593-600
Conference: date:UNIV EXETER,DEPT CHEM,EXETER EX4 4RJ,DEVON,ENGLAND
Abstract: A theoretical study of weak molecular complexes of methane interacting with hydrogen fluoride and hydrogen chloride has been carried out. Geometries were optimized at the MP2/6-311G(d.p) level of MO theory while binding energies were determined at MP4/6-311 + + G(d,p). Calculated results show the formation of a non-conventional (HCH3...HCl) complex in which methane acts as a proton acceptor (as in the earlier-discussed (HCH3...HCN) system) versus a more conventional (H3CH...FH) dimer in which methane plays the role of a proton donor. These results are in agreement with those derived from both vibrational and rotational spectrometries. An attempt to rationalize this contrasting behaviour of HF and HCl in complex formation with methane is presented in the framework of an electrostatic model. The non-conventional structure of (CH4, HCl) or (CH4, HCN) is attributable to the anisotropy of the short-range forces which allows a closer approach in (HCH3...HX) than in (H3CH...XH).
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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