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Issue 37, 2011
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A π-stacked phenylacetylene dimer

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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

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Publication details

The article was received on 08 Mar 2011, accepted on 28 Jul 2011 and first published on 19 Aug 2011

Article type: Paper
DOI: 10.1039/C1CP20677J
Citation: Phys. Chem. Chem. Phys., 2011,13, 16706-16712
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    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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