A pi-stacked phenylacetylene dimer
DSpace at IIT Bombay
View Archive InfoField | Value | |
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
|
|