A .pi.-stacked phenylacetylene dimer

0368245 - ÚOCHB 2012 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA MŠMT LC512
Grant ostatní: European Social Fund(XE) CZ.1.05./2.1.00/03.0058
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: non-covalent * dispersion * electrostatic
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.573, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0202641