Dipole moments and electron distribution of conjugated molecules; para derivatives of benzene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F07%3A00019320" target="_blank" >RIV/60461373:22340/07:00019320 - 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

Dipole moments and electron distribution of conjugated molecules; para derivatives of benzene

Popis výsledku v původním jazyce

Dipole moments of 24 1,4-bis derivatives of benzene with conjugated substituents were calculated at two levels of the DFT theory, B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). The results at the two levels were slightly different but very tightly correlated and were also proportional to the experimental apparent dipole moments determined from the permittivity of benzene solutions. The interaction dipole moments ?int were obtained by subtracting the moments of the twopertinent mono derivatives and were interpreted in terms of resonance structures. This interpretation was supported by the values of bond lengths C2-C3 and by the energies of interaction obtained by subtracting the energies of mono derivatives. Interpretation by resonance seems to be correct and in agreement with the classical concept in typical examples: conjugation of the acceptors NO2, CN, B(CH3)2, CF3 with the donors NH2 or N(CH3)2. It is also acceptable in the case of donors OH and

Název v anglickém jazyce

Dipole moments and electron distribution of conjugated molecules; para derivatives of benzene

Popis výsledku anglicky

Dipole moments of 24 1,4-bis derivatives of benzene with conjugated substituents were calculated at two levels of the DFT theory, B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). The results at the two levels were slightly different but very tightly correlated and were also proportional to the experimental apparent dipole moments determined from the permittivity of benzene solutions. The interaction dipole moments ?int were obtained by subtracting the moments of the twopertinent mono derivatives and were interpreted in terms of resonance structures. This interpretation was supported by the values of bond lengths C2-C3 and by the energies of interaction obtained by subtracting the energies of mono derivatives. Interpretation by resonance seems to be correct and in agreement with the classical concept in typical examples: conjugation of the acceptors NO2, CN, B(CH3)2, CF3 with the donors NH2 or N(CH3)2. It is also acceptable in the case of donors OH and

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 Molecular Structure

ISSN

0022-2860

e-ISSN

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Svazek periodika

803

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

9-16

Kód UT WoS článku

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EID výsledku v databázi Scopus

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