About: Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids

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About: Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Fundamental model compounds for the Hammett equation, meta- and para-substituted benzoic acids, were investigated by the density functional theory at the B3LYP/6-311+G(d,p) level. Energies of 25 acids and of their anions were calculated in all possible conformations and from them the energies of the assumed mixture of conformers. Relative acidities correlated with the experimental gas-phase acidities almost within the experimental uncertainty, much more precisely than in the case of previous calculations at lower levels. Dissection of the substituent effects into those operating in the acid molecule and in the anion was carried out by means of isodesmic reactions starting from monosubstituted benzenes. Both effects are cooperating in the re Fundamental model compounds for the Hammett equation, meta- and para-substituted benzoic acids, were investigated by the density functional theory at the B3LYP/6-311+G(d,p) level. Energies of 25 acids and of their anions were calculated in all possible conformations and from them the energies of the assumed mixture of conformers. Relative acidities correlated with the experimental gas-phase acidities almost within the experimental uncertainty, much more precisely than in the case of previous calculations at lower levels. Dissection of the substituent effects into those operating in the acid molecule and in the anion was carried out by means of isodesmic reactions starting from monosubstituted benzenes. Both effects are cooperating in the re (en)
Title	Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids (en)
skos:prefLabel	Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids (en)
skos:notation	RIV/60461373:22310/02:00006427!RIV/2004/MSM/223104/N
http://linked.open.../vavai/riv/strany	6320-6327
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z4055905), Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	18
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	639313
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/02:00006427
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Hammett equation; acidity; benzoic acid; DFT; substituent effect (en)
http://linked.open.../riv/klicoveSlovo	acidity DFT Hammett equation substituent effect benzoic acid
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[A90C2051BFE5]
http://linked.open...i/riv/nazevZdroje	Journal of Organic Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	67
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Exner, Otto
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	0022-3263
number of pages	8 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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