Počet záznamů: 1

A .pi.-stacked phenylacetylene dimer

  1. 1.
    0368245 - UOCHB-X 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
    Grant CEP: GA MŠk 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