Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/xmlui/handle/100/14283
Title: A pi-stacked phenylacetylene dimer
Authors: MAITY, S
PATWARI, GN
SEDLAK, R
HOBZA, P
Keywords: Aromatic-Aromatic Interactions
Double-Resonance Spectroscopy
Ultraviolet Double-Resonance
Potential-Energy Surface
Benzene Dimer
Stretching Vibrations
Molecular Recognition
Perturbation-Theory
Model Complexes
Pyridine
Issue Date: 2011
Publisher: ROYAL SOC CHEMISTRY
Citation: PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(37)16706-16712
Abstract: 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.
URI: http://dx.doi.org/10.1039/c1cp20677j
http://dspace.library.iitb.ac.in/jspui/handle/100/14283
ISSN: 1463-9076
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