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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/07:00087599

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2007

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Organic Chemistry

ISSN

0894-3230

e-ISSN

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Svazek periodika

20

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

454-462

Kód UT WoS článku

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EID výsledku v databázi Scopus

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