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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/11670

Title: A pi-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation
Authors: GUIN, M
PATWARI, GN
KARTHIKEYAN, S
KIM, KS
Keywords: ultraviolet double-resonance
benzene dimer
aromatic interactions
molecular clusters
binding-energies
complexes
systems
origin
pyridine
water
Issue Date: 2009
Publisher: ROYAL SOC CHEMISTRY
Citation: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(47), 11207-11212
Abstract: 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.
URI: http://dx.doi.org/10.1039/b911640k
http://dspace.library.iitb.ac.in/xmlui/handle/10054/11670
http://hdl.handle.net/10054/11670
ISSN: 1463-9076
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