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A .pi.-stacked phenylacetylene dimer
- 1.0368245 - ÚOCHB 2012 RIV GB eng J - Journal Article
Maity, S. - Patwari, G. N. - Sedlák, Robert - Hobza, Pavel
A .pi.-stacked phenylacetylene dimer.
Physical Chemistry Chemical Physics. Roč. 13, č. 37 (2011), s. 16706-16712. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Grant - others:European Social Fund(XE) CZ.1.05./2.1.00/03.0058
Institutional research plan: CEZ:AV0Z40550506
Keywords : non-covalent * dispersion * electrostatic
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.573, year: 2011
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 p-stacked structure. The DFT-SAPT energy decomposition analysis points out that the anti-parallel p-stacked structure maximizes electrostatic as well as the dispersion components of energy. The observed IR spectra are consistent with the anti-parallel p-stacked structure.
Permanent Link: http://hdl.handle.net/11104/0202641
Number of the records: 1