Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F01%3A00003931" target="_blank" >RIV/60461373:22310/01:00003931 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/01:57010184
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid
Original language description
The enthalpy of combustion and enthalpy of sublimation of 3,4,5-trimethoxybenzoic acid (2) were measured, and the gas-phase enthalpy of formation at 298.15 K was calculated. Ab initio energies at the B3LYP/ 6-311+G(d,p) level were calculated for this compound, some mono- and dimethoxybenzoic acids, and a similar series of methyl-substituted benzoic acids. Intramolecular interaction (called the buttressing effect) of the groups COOH and OCH3 (or CH3) was defined in terms of isodesmic homodesmotic reactions. Steric crowding raises the energy of 2 in relation to monomethoxybenzoic acids, but no further effect is observed in comparison with 3,4-dimethoxybenzoic acid, on either calculated or experimental values.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Result continuities
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)
Others
Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
105
Issue of the periodical within the volume
N
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
168-172
UT code for WoS article
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EID of the result in the Scopus database
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