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A pi-stacked phenylacetylene dimer

DSpace at IIT Bombay

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Title A pi-stacked phenylacetylene dimer
 
Creator MAITY, S
PATWARI, GN
SEDLAK, R
HOBZA, P
 
Subject AROMATIC-AROMATIC INTERACTIONS
DOUBLE-RESONANCE SPECTROSCOPY
ULTRAVIOLET DOUBLE-RESONANCE
POTENTIAL-ENERGY SURFACE
BENZENE DIMER
STRETCHING VIBRATIONS
MOLECULAR RECOGNITION
PERTURBATION-THEORY
MODEL COMPLEXES
PYRIDINE
 
Description The structure of the phenylacetylene-dimer has been elucidated using IR-UV double resonance spectroscopy in combination with high level ab initio calculations at the CCSD(T)/CBS level. The IR spectra in the acetylenic and the aromatic C-H stretching regions indicate that the two phenylacetylene moieties are in identical environments and very similar to the phenylacetylene monomer. Calculated stabilization energies and the free energies at the CCSD(T)/CBS level favor the formation of an anti-parallel pi-stacked structure. The DFT-SAPT energy decomposition analysis points out that the anti-parallel pi-stacked structure maximizes electrostatic as well as the dispersion components of energy. The observed IR spectra are consistent with the anti-parallel pi-stacked structure.
 
Publisher ROYAL SOC CHEMISTRY
 
Date 2012-06-26T09:26:18Z
2012-06-26T09:26:18Z
2011
 
Type Article
 
Identifier PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(37)16706-16712
1463-9076
http://dx.doi.org/10.1039/c1cp20677j
http://dspace.library.iitb.ac.in/jspui/handle/100/14283
 
Language English