Quantitative evaluation of resonance interaction: monosubstituted 1,3-butadienes

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Quantitative evaluation of resonance interaction: monosubstituted 1,3-butadienes

Popis výsledku v původním jazyce

Relative previous termresonancenext term energy of various groups X was expressed as the reaction energy of the isodesmic homodesmotic reaction in which this group is transferred from an aliphatic compound, 1-substituted butane or pentane, to 1-substituted butadiene or benzene. Energies of 18 (E)-1-substituted previous term1,3-butadienesnext term with ap or sp conformation on the central bond, and of the same number of substituted benzenes were calculated within the framework of the density functional theory at the level B3LYP/6-311+G(d,p). The reaction energies are very similar for all reaction series; in the case of ap-butadienes the reaction energy can be suggested as the most trustworthy standard scale of the substituent conjugative power (previoustermresonance)next term. This scale differ significantly from the traditional scales of previous termresonancenext term effects, ?R, Click to view the MathML source or Click to view the MathML source, derived essentially from acid#base e

Název v anglickém jazyce

Quantitative evaluation of resonance interaction: monosubstituted 1,3-butadienes

Popis výsledku anglicky

Relative previous termresonancenext term energy of various groups X was expressed as the reaction energy of the isodesmic homodesmotic reaction in which this group is transferred from an aliphatic compound, 1-substituted butane or pentane, to 1-substituted butadiene or benzene. Energies of 18 (E)-1-substituted previous term1,3-butadienesnext term with ap or sp conformation on the central bond, and of the same number of substituted benzenes were calculated within the framework of the density functional theory at the level B3LYP/6-311+G(d,p). The reaction energies are very similar for all reaction series; in the case of ap-butadienes the reaction energy can be suggested as the most trustworthy standard scale of the substituent conjugative power (previoustermresonance)next term. This scale differ significantly from the traditional scales of previous termresonancenext term effects, ?R, Click to view the MathML source or Click to view the MathML source, derived essentially from acid#base e

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

2005

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

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Svazek periodika

722

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

125-131

Kód UT WoS článku

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EID výsledku v databázi Scopus

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