Inductive effect of uncharged groups: dependence on electronegativity

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F06%3A00016733" target="_blank" >RIV/60461373:22340/06:00016733 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/06:00047868

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Inductive effect of uncharged groups: dependence on electronegativity

Popis výsledku v původním jazyce

Substituent effects in rigid non-conjugated systems were followed on the series of 3-substituted 1-fluoro-bicyclo[1.1.1]pentanes and 2-substituted 1-fluoroethanes in the fixed ap conformation. Their energies were calculated within the framework of the density functional theory at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-311++G(3df,3pd) level and the substituent effects were expressed in terms of isodesmic homodesmotic reactions. The results were confirmed by the energies of 1,4-disubstituted bicyclo[2.2.2]octanes reported in the literature and calculated at a lower level. Interaction of two common substituents of low or medium polarity cannot be described as the classical inductive effect by one term, proportional in all series, but an additional parameteris necessary, which depends only on the first atom of the substituent and may be identified with its electronegativity. The second term decreases with the distance more steeply than the first term and is always much less important. Never

Název v anglickém jazyce

Inductive effect of uncharged groups: dependence on electronegativity

Popis výsledku anglicky

Substituent effects in rigid non-conjugated systems were followed on the series of 3-substituted 1-fluoro-bicyclo[1.1.1]pentanes and 2-substituted 1-fluoroethanes in the fixed ap conformation. Their energies were calculated within the framework of the density functional theory at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-311++G(3df,3pd) level and the substituent effects were expressed in terms of isodesmic homodesmotic reactions. The results were confirmed by the energies of 1,4-disubstituted bicyclo[2.2.2]octanes reported in the literature and calculated at a lower level. Interaction of two common substituents of low or medium polarity cannot be described as the classical inductive effect by one term, proportional in all series, but an additional parameteris necessary, which depends only on the first atom of the substituent and may be identified with its electronegativity. The second term decreases with the distance more steeply than the first term and is always much less important. Never

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

2006

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

19

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

393-401

Kód UT WoS článku

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EID výsledku v databázi Scopus

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