Issue 37, 2011

A π-stacked phenylacetylene dimer

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 π-stacked structure. The DFT-SAPT energy decomposition analysis points out that the anti-parallel π-stacked structure maximizes electrostatic as well as the dispersion components of energy. The observed IR spectra are consistent with the anti-parallel π-stacked structure.

Graphical abstract: A π-stacked phenylacetylene dimer

Additions and corrections

Article information

Article type
Paper
Submitted
08 Mar 2011
Accepted
28 Jul 2011
First published
19 Aug 2011

Phys. Chem. Chem. Phys., 2011,13, 16706-16712

A π-stacked phenylacetylene dimer

S. Maity, G. N. Patwari, R. Sedlak and P. Hobza, Phys. Chem. Chem. Phys., 2011, 13, 16706 DOI: 10.1039/C1CP20677J

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