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Revision of the dual substituent parameter treatment using the DFT-calculated reaction energies

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F07%3A00019325" target="_blank" >RIV/60461373:22340/07:00019325 - isvavai.cz</a>

  • Alternative codes found

    RIV/61388963:_____/07:00087599

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Revision of the dual substituent parameter treatment using the DFT-calculated reaction energies

  • Original language description

    The dual substituent parameter (DSP) data treatment is a broadly used procedure correlating the reaction energies or other physical quantities with two sets of substituent constants, inductive (I) and resonance (R). It was here revised using the most extensive sets of experimental reactivities available in the literature and two sets of reaction energies calculated at the level B3LYP/6-311+G(d,p): acidities of 4-substituted benzoic acids and 5-(E)-substituted penta-2,4-diene-(E)-acids with 19 or 15 common substituents. The latter two series enabled us to investigate the substituent effects more systematically than it was ever possible with the experimental data; this means in particular separate treatment of the undissociated acid molecules and of their anions, further separation of donor and acceptor substituents. In addition, the standard statistical treatment was improved when testing the significance of the resonance term. The DSP treatment is not valid generally, this applies both

  • Czech name

    Revision of the dual substituent parameter treatment using the DFT-calculated reaction energies

  • Czech description

    The dual substituent parameter (DSP) data treatment is a broadly used procedure correlating the reaction energies or other physical quantities with two sets of substituent constants, inductive (I) and resonance (R). It was here revised using the most extensive sets of experimental reactivities available in the literature and two sets of reaction energies calculated at the level B3LYP/6-311+G(d,p): acidities of 4-substituted benzoic acids and 5-(E)-substituted penta-2,4-diene-(E)-acids with 19 or 15 common substituents. The latter two series enabled us to investigate the substituent effects more systematically than it was ever possible with the experimental data; this means in particular separate treatment of the undissociated acid molecules and of their anions, further separation of donor and acceptor substituents. In addition, the standard statistical treatment was improved when testing the significance of the resonance term. The DSP treatment is not valid generally, this applies both

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CC - Organic 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 Physical Organic Chemistry

  • ISSN

    0894-3230

  • e-ISSN

  • Volume of the periodical

    20

  • Issue of the periodical within the volume

    7

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    9

  • Pages from-to

    454-462

  • UT code for WoS article

  • EID of the result in the Scopus database