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Intermolecular structure on binary complexes of water with phenylacetylene and its substituted analogs: A combined spectroscopic and ab initio investigation
, G.N. Patwari
Published in
2012
Volume: 86
   
Issue: 3
Pages: 173 - 179
Abstract
The hydrogen-bonded complexes of phenylacetylene, 4-fluorophenylacetylene, 2-fluorophenylacetylene and 4-cyanophenylacetylene with water were investigated using IR-UV double resonance spectroscopy. Phenylacetylene, 4- fluorophenylacetylene, 2-fluorophenylacetylene and 4-cyanophenylacetylene form quasi-planar cyclic complexes with water incorporating C-H O and O-H p hydrogen bonds. In the case of phenylacetylene, 4-fluorophenylacetylene and 2-fluorophenylacetylene complexes the p electron density of the acetylenic C=C bond acts as an acceptor to the O-H π hydrogen bond, while in the case of 4-cyanophenylacetylene complex it's the p electron density of the C:N bond is the acceptor. A second water complex was also observed for 2- fluorophenylacetylene in which water interacts with fluorine atom and acetylenic C=C bond rendering a double donor motif for the water molecule. One of the most interesting features of water complexes of 4-fluorophenylacetylene and 2-fluorophenylacetylene is the preference of p hydrogen bond over r hydrogen bond. © 2012 IACS.
About the journal
JournalIndian Journal of Physics
ISSN09731458