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A pi-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

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Title A pi-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation
 
Creator GUIN, M
PATWARI, GN
KARTHIKEYAN, S
KIM, KS
 
Subject ultraviolet double-resonance
benzene dimer
aromatic interactions
molecular clusters
binding-energies
complexes
systems
origin
pyridine
water
 
Description The IR-UV double resonance spectroscopy of a complex between phenylacetylene and 1,3,5-triazine reveals that the acetylene C-H group of phenylacetylene is minimally perturbed due to its interaction with 1,3,5-triazine. Further, the IR spectrum clearly indicates that 1,3,5-triazine primarily interacts with pi-electron density of the benzene ring in phenylacetylene. Geometries obtained at the DFT/MO6-2X and MP2/aug-cc-pVDZ levels, combined with highly accurate energy calculations at the complete basis set (CBS) limit of CCSD(T), establish formation of the displaced pi-stacked heterodimer between phenylacetylene and 1,3,5-triazine.
 
Publisher ROYAL SOC CHEMISTRY
 
Date 2011-08-27T13:07:54Z
2011-12-26T12:57:55Z
2011-12-27T05:46:11Z
2011-08-27T13:07:54Z
2011-12-26T12:57:55Z
2011-12-27T05:46:11Z
2009
 
Type Article
 
Identifier PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(47), 11207-11212
1463-9076
http://dx.doi.org/10.1039/b911640k
http://dspace.library.iitb.ac.in/xmlui/handle/10054/11670
http://hdl.handle.net/10054/11670
 
Language en