Intermolecular structure on binary complexes of water with phenylacetylene and its substituted analogs: a combined spectroscopic and ab initio investigation
DSpace at IIT Bombay
View Archive InfoField | Value | |
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
|
|