Small steric effects in isolated molecules: alkyl-substituted benzonitriles.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F02%3A00006430" target="_blank" >RIV/60461373:22310/02:00006430 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Small steric effects in isolated molecules: alkyl-substituted benzonitriles.

Popis výsledku v původním jazyce

A series of seven alkyl-substituted benzonitriles was investigated as a model for small steric effects (van der Waals tension) excluding any steric inhibition due to resonance. The energies were calcd. at a B3LYP/6-311+G(d,p) level and the gas-phase basicities of some compds. were measured by Fourier-transform ion cyclotron resonance. Substituent effects were evaluated sep. for neutral mols. and protonated forms by means of isodesmic reactions, and dissected into polar and steric effects by comparing ortho and para derivs. One or two ortho Me groups have a relatively small steric effect operating almost exclusively in the protonated form which leads to weakened basicity. An ortho tert-Bu group exerts a strong steric effect both in

Název v anglickém jazyce

Small steric effects in isolated molecules: alkyl-substituted benzonitriles.

Popis výsledku anglicky

A series of seven alkyl-substituted benzonitriles was investigated as a model for small steric effects (van der Waals tension) excluding any steric inhibition due to resonance. The energies were calcd. at a B3LYP/6-311+G(d,p) level and the gas-phase basicities of some compds. were measured by Fourier-transform ion cyclotron resonance. Substituent effects were evaluated sep. for neutral mols. and protonated forms by means of isodesmic reactions, and dissected into polar and steric effects by comparing ortho and para derivs. One or two ortho Me groups have a relatively small steric effect operating almost exclusively in the protonated form which leads to weakened basicity. An ortho tert-Bu group exerts a strong steric effect both in

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

2002

Kód důvěrnosti údajů

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

Název periodika

Journal Chemical Society, Perkin Transactions 2

ISSN

0300-9580

e-ISSN

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Svazek periodika

N

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

5

Strana od-do

168-172

Kód UT WoS článku

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EID výsledku v databázi Scopus

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