Počet záznamů: 1

Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching

  1. 1.
    0327945 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    Sedlák, Robert - Hobza, Pavel - Patwari, G. N.
    Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching.
    Journal of Physical Chemistry A. Roč. 113, č. 24 (2009), s. 6620-6625 ISSN 1089-5639
    Grant CEP: GA MŠk LC512
    Grant ostatní: DST(IN) SR/S1/PC/23/2008
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: infrared spectra * ab initio CCSD(T) calculations * phenylacetylene
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.899, rok: 2009

    The infrared spectra in the acetylenic C-H stretching region for the complexes of phenylacetylene with water, methanol, ammonia, and methylamine are indicative of change in the intermolecular structure upon substitution with a methyl group. High-level ab initio calculations at CCSD(T)/aug-cc-pVDZ level indicate that the observed complexes of water and ammonia are energetically the most favored structures, and electrostatics play a dominant role in stabilizing these structures.
    Trvalý link: http://hdl.handle.net/11104/0005402