Number of the records: 1
A .pi.-stacked phenylacetylene dimer
- 1.
SYSNO ASEP 0368245 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A .pi.-stacked phenylacetylene dimer Author(s) Maity, S. (IN)
Patwari, G. N. (IN)
Sedlák, Robert (UOCHB-X) RID
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 4 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 37 (2011), s. 16706-16712Number of pages 7 s. Language eng - English Country GB - United Kingdom Keywords non-covalent ; dispersion ; electrostatic Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000294501700029 DOI 10.1039/c1cp20677j Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
Number of the records: 1