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
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DOI - Digital Object Identifier
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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
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Result continuities
Project
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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
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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
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EID of the result in the Scopus database
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