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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/100/14269

Title: Do N-heterocyclic aromatic rings prefer pi-stacking?
Authors: GUIN, M
PATWARI, GN
KARTHIKEYAN, S
KIM, KS
Keywords: DOUBLE-RESONANCE SPECTROSCOPY
ULTRAVIOLET DOUBLE-RESONANCE
POTENTIAL-ENERGY SURFACE
AB-INITIO LIMIT
BASIS-SET LIMIT
BENZENE DIMER
NONCOVALENT INTERACTIONS
THERMOCHEMICAL KINETICS
MOLECULAR RECOGNITION
DENSITY FUNCTIONALS
Issue Date: 2011
Publisher: ROYAL SOC CHEMISTRY
Citation: PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(13)5514-5525
Abstract: The IR-UV double resonance spectroscopy of phenylacetylene complexes with triazine, pyrazine and pyridine in the acetylene C-H group of phenylacetylene was investigated. These spectra indicate that in the complexes of triazine, pyrazine and pyridine the acetylenic group is minimally perturbed and the predominant interaction is with the pi electron density of the phenyl ring of phenylacetylene. Geometries of the complexes optimized at M06-2X/aug-cc-pVDZ and MP2/aug-cc-pVDZ levels, combined with highly accurate energy calculations at the complete basis set (CBS) limit of CCSD(T), indicate the formation of pi-stacked complexes in all the three cases. Additionally, a C-H center dot center dot center dot N hydrogen-bonded complex between pyridine and phenylacetylene was also observed. The present results indicate that N-heterocyclic aromatic rings favor formation of pi-stacked complexes.
URI: http://dx.doi.org/10.1039/c0cp02015j
http://dspace.library.iitb.ac.in/jspui/handle/100/14269
ISSN: 1463-9076
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