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Intermolecular structure on binary complexes of water with phenylacetylene and its substituted analogs: a combined spectroscopic and ab initio investigation

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Title Intermolecular structure on binary complexes of water with phenylacetylene and its substituted analogs: a combined spectroscopic and ab initio investigation
 
Creator MAITY, S
PATWARI, GN
 
Subject Infrared spectra
Double resonance spectroscopy
Hydrogen bonded clusters
ab Initio calculation
ULTRAVIOLET DOUBLE-RESONANCE
HYDROGEN
CLUSTERS
ORIGIN
 
Description 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 center dot center dot center dot O and O-H center dot center dot center dot pi hydrogen bonds. In the case of phenylacetylene, 4-fluorophenylacetylene and 2-fluorophenylacetylene complexes the pi electron density of the acetylenic Ca parts per thousand C bond acts as an acceptor to the O-H center dot center dot center dot pi hydrogen bond, while in the case of 4-cyanophenylacetylene complex it's the pi electron density of the Ca parts per thousand N bond is the acceptor. A second water complex was also observed for 2-fluorophenylacetylene in which water interacts with fluorine atom and acetylenic Ca parts per thousand 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 pi hydrogen bond over sigma hydrogen bond.
 
Publisher INDIAN ASSOC CULTIVATION SCIENCE
 
Date 2014-10-15T17:02:14Z
2014-10-15T17:02:14Z
2012
 
Type Article
 
Identifier INDIAN JOURNAL OF PHYSICS, 86(3)173-179
http://dx.doi.org/10.1007/s12648-012-0034-1
http://dspace.library.iitb.ac.in/jspui/handle/100/15277
 
Language en