Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376740 | Chemical Physics | 2006 | 7 Pages |
Abstract
Complexes of hydrogen fluoride as the proton donating molecule and fluoro derivatives of methane, ethene and ethyne as the proton acceptors were taken into account to analyze F-Hâ¯F-C hydrogen bonds. DFT and ab initio calculations up to the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ level of approximation were performed showing the influence of hybridization of C-atom connected with the fluorine acceptor centre on the strength of F-Hâ¯F-C hydrogen bond. The AIM ('atoms in molecules') theory was also applied to find and characterize bond critical points. The results of calculations show that F-Hâ¯F-C interactions are rather weak hydrogen bonds, except of F-Hâ¯F-CH3 complex where the binding energy is greater than that one of the trans-linear water dimer.
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Authors
Lilianna ChÄciÅska, SÅawomir J. Grabowski,