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Dipole moments and electron distribution of conjugated molecules; para derivatives of benzene

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F07%3A00087595" target="_blank" >RIV/61388963:_____/07:00087595 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Dipole moments and electron distribution of conjugated molecules; para derivatives of benzene

  • Original language description

    Dipole moments of 24 para bis derivatives of benzene with conjugated substituents were calculated at two levels of the DFT theory in agreement with the experimental results. The interaction dipole moments were obtained by subtracting the moments of the two pertinent mono derivatives. Their interpretation in terms of resonance was supported by the bond lengths C2-C3 and by the energies of interaction. Resonance is observed in typical examples: conjugation of a strong acceptor like NO2 with a strong donorlike NH2. In the case of weak donors, F or Cl, resonance cannot be proven.

  • Czech name

    Dipólové momenty a elektronová distribuce konjugovaných molekul: para deriváty benzenu

  • Czech description

    Dipólové momenty 24 para bis-derivátů benzenu byly vypočteny na dvou úrovních DFT teorie v souhlase s experimentálními výsledky. Interakční dipólové momenty byly získány odečtením momentů příslušných monoderivátů. Jejich interpretace v pojmech resonancebyla podpořena hodnotami vazebných délek C2-C3 a interakčními energiemi. Resonance je prokazatelná v typických případech: komjugace silného akceptoru, jako NO2, se silným donorem jako NH2. U slabých donorů, jako F nebo Cl, resonance se nedá prokázat.

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

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2007

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Molecular Structure. Theochem

  • ISSN

    0166-1280

  • e-ISSN

  • Volume of the periodical

    803

  • Issue of the periodical within the volume

    1/3

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    8

  • Pages from-to

    9-16

  • UT code for WoS article

  • EID of the result in the Scopus database