Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 37, Pages 16706-16712Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp20677j
Keywords
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Funding
- Department of Science and Technology [SR/S1/PC/23/2008]
- Council of Scientific and Industrial Research [01(2268)/08/EMR-II]
- Board of Research in Nuclear Sciences [2004/37/5/BRNS/398]
- UGC
- Ministry of Education of the Czech Republic [LC512, MSM6198959216]
- Praemium Academiae, Academy of Sciences of the Czech Republic
- Operational Program Research and Development for Innovations-European Social Fund [CZ.1.05/2.1.00/03.0058]
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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 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.
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