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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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

Czech description

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

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CC - Organic chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2007

Confidentiality

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

Name of the periodical

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

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Volume of the periodical

803

Issue of the periodical within the volume

1-3

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

8

Pages from-to

9-16

UT code for WoS article

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EID of the result in the Scopus database

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