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Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching
- 1.0327945 - ÚOCHB 2010 RIV US eng J - Journal Article
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. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512
Grant - others:DST(IN) SR/S1/PC/23/2008
Institutional research plan: CEZ:AV0Z40550506
Keywords : infrared spectra * ab initio CCSD(T) calculations * phenylacetylene
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.899, year: 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.
Permanent Link: http://hdl.handle.net/11104/0005402
Number of the records: 1