A .pi.-stacked phenylacetylene dimer
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00368245" target="_blank" >RIV/61388963:_____/11:00368245 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c1cp20677j" target="_blank" >http://dx.doi.org/10.1039/c1cp20677j</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c1cp20677j" target="_blank" >10.1039/c1cp20677j</a>
Alternative languages
Result language
angličtina
Original language name
A .pi.-stacked phenylacetylene dimer
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
13
Issue of the periodical within the volume
37
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
16706-16712
UT code for WoS article
000294501700029
EID of the result in the Scopus database
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