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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

  • Czech description

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

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

  • 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