About: Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid

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About: Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid (en)
skos:prefLabel	Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid Energy of Crowded Molecules: 3,4,5-Trimethoxybenzoic Acid (en)
skos:notation	RIV/60461373:22310/01:00003931!RIV/2004/MSM/223104/N
http://linked.open.../vavai/riv/strany	168-172
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/99/1454), Z(AV0Z4055905), Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	N
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Böhm, Stanislav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	679391
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/01:00003931
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	3,4,5-trimethoxybenzoová kyselina; spalné teplo; buttressing efekt; ab initio výpočty; DFT. (en)
http://linked.open.../riv/klicoveSlovo	5-trimethoxybenzoová kyselina DFT. buttressing efekt spalné teplo 3 4 ab initio výpočty
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4E81265AAB2C]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Thermodynamics of substituent effects in water solution
http://linked.open...UplatneniVysledku	2001
http://linked.open...v/svazekPeriodika	105
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Jiménez, P. Dávalos, J. Z. Exner, Otto Roux, M. V. Mayorga, P. A.
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20223100001
issn	1089-5639
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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