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Statements

Subject Item
n2:RIV%2F60461373%3A22310%2F02%3A00006427%21RIV%2F2004%2FMSM%2F223104%2FN
rdf:type
n9:Vysledek skos:Concept
dcterms: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
dcterms: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
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
skos:notation
RIV/60461373:22310/02:00006427!RIV/2004/MSM/223104/N
n3:strany
6320-6327
n3:aktivita
n11:Z
n3:aktivity
Z(AV0Z4055905), Z(MSM 223100001)
n3:cisloPeriodika
18
n3:dodaniDat
n6:2004
n3:domaciTvurceVysledku
n16:8582254
n3:druhVysledku
n13:J
n3:duvernostUdaju
n5:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
639313
n3:idVysledku
RIV/60461373:22310/02:00006427
n3:jazykVysledku
n17:eng
n3:klicovaSlova
Hammett equation; acidity; benzoic acid; DFT; substituent effect
n3:klicoveSlovo
n14:Hammett%20equation n14:substituent%20effect n14:DFT n14:acidity n14:benzoic%20acid
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[A90C2051BFE5]
n3:nazevZdroje
Journal of Organic Chemistry
n3:obor
n4:CC
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:rokUplatneniVysledku
n6:2002
n3:svazekPeriodika
67
n3:tvurceVysledku
Exner, Otto Böhm, Stanislav
n3:zamer
n15:MSM%20223100001 n15:AV0Z4055905
s:issn
0022-3263
s:numberOfPages
8
n12:organizacniJednotka
22310