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The propargylbenzene dimer: C-H center dot center dot center dot pi assisted pi-pi stacking

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Title The propargylbenzene dimer: C-H center dot center dot center dot pi assisted pi-pi stacking
 
Creator KUNDU, A
SEN, S
PATWARI, GN
 
Subject AROMATIC-AROMATIC INTERACTIONS
PREFERRED HORIZONTAL DISPLACEMENTS
BENZENE DIMER
AB-INITIO
PERTURBATION-THEORY
DENSITY FUNCTIONALS
DOUBLE-RESONANCE
HYDROGEN-BONDS
COMPLEXES
STABILIZATION
 
Description The propargylbenzene dimer was investigated using mass selected electronic and infrared spectroscopy in combination with quantum chemical calculations. The IR spectrum in the acetylenic C-H stretching region indicates that the two propargylbenzene units in the dimer are in an almost identical environment. The stabilization energies calculated at various levels of theory predict that the anti-parallel structure is the most stable isomer. The observed spectra are assigned to pi-stacked structures which incorporate C-H center dot center dot center dot pi interaction. The symmetry-adapted perturbation theory (SAPT) based energy decomposition analysis reveals that electrostatics contributes around 35% while the rest is due to dispersion. Comparison with the phenylacetylene and toluene dimers indicates that the higher stabilization energy of the PrBz dimer can be attributed to the synergy between the pi-pi stacking and C-H center dot center dot center dot pi interactions.
 
Publisher ROYAL SOC CHEMISTRY
 
Date 2016-01-15T07:03:46Z
2016-01-15T07:03:46Z
2015
 
Type Article
 
Identifier PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17(14)9090-9097
1463-9076
1463-9084
http://dx.doi.org/10.1039/c5cp00162e
http://dspace.library.iitb.ac.in/jspui/handle/100/18002
 
Language en