Resonance Energy in Benzene Derivatives with a Variable Functional Group

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F01%3A00003929" target="_blank" >RIV/60461373:22310/01:00003929 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/01:57010215

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Resonance Energy in Benzene Derivatives with a Variable Functional Group

Original language description

Three isodesmic reactions were investigated in which a variable substituent is transferred from a saturated to an unsaturated hydrocarbon residue: ethane ->ethene, methane -> benzene, ethane -> benzene. Their reaction energies could serve as a measure ofsubstituent resonance ability. They were calculated for 31 substituents by the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level, and served as a model for systematic comparison of the DFT energies and experimental enthalpies of formationDfH°(298). It turned out that calculations at this level are more reliable than experiments.

Czech name

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Czech description

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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

<a href="/en/project/GA203%2F99%2F1454" target="_blank" >GA203/99/1454: Thermodynamics of substituent effects in water solution</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2001

Confidentiality

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

Name of the periodical

Collection of Czechoslovak Chemical Communications

ISSN

0010-0765

e-ISSN

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Volume of the periodical

66

Issue of the periodical within the volume

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Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

5

Pages from-to

1623-1637

UT code for WoS article

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EID of the result in the Scopus database

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