DSpace
 

DSpace at IIT Bombay >
IITB Publications >
Article >

Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/3890

Title: Hydrogen Bonding to Multifunctional Molecules: Spectroscopic and ab Initio Investigation of Water Complexes of Fluorophenylacetylenes
Authors: MAITY, S
PATWARI, GN
Keywords: borane-dimethylamine complex
ultraviolet double-resonance
resolved laser spectroscopy
dip infrared-spectroscopy
electron-binding site
uv double-resonance
matrix-isolation
formic-acid
clusters
benzene
Issue Date: 2009
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 113(9), 1760-1769
Abstract: The water complexes of 4-fluorophenylacetylene and 2-fluorophenylacetylene were investigated using IR-UV double resonance spectroscopy. Both 4-fluoro- and 2-fluorophenylacetylenes form a cyclic complex with water incorporating C-H center dot center dot center dot O and O-H center dot center dot center dot pi hydrogen bonds. These structures are similar to the phenyl acetylene-water complex, implying that the fluorine substitution on phenylacetylene does not alter the intermolecular structure. Further, the presence of fluorine enhances the interaction of water with the acetylenic pi electron density. This behavior of fluorophenylacetylenes is dramatically different from that of fluorobenzene and fluorostyrene. A second water complex was also observed in the case of 2-fluorophenylacetylene in which water interacts with fluorine atom and acetylenic C-C triple bond in a double-donor fashion. Additionally, two distinct 2-fluorophenylacetylene-(water)(2) complexes were also observed. The first is a cyclic complex in which two water molecules bridge the hydrogen bond donor and acceptor sites present in 2-fluorophenylacetylene. The second is a kinetically trapped higher energy structure in which one water molecule acts as a double-acceptor.
URI: http://dx.doi.org/10.1021/jp809121n
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3890
http://hdl.handle.net/10054/3890
ISSN: 1089-5639
Appears in Collections:Article

Files in This Item:

There are no files associated with this item.

View Statistics

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback