. . . "Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids" . "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 . "Z(AV0Z4055905), Z(MSM 223100001)" . "Hammett equation; acidity; benzoic acid; DFT; substituent effect"@en . . "639313" . "0022-3263" . . "Journal of Organic Chemistry" . . "22310" . "6320-6327" . . . "18" . "Exner, Otto" . . "Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids"@en . "8"^^ . . "Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids"@en . . "1"^^ . "0"^^ . . "0"^^ . "2"^^ . "[A90C2051BFE5]" . . . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "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" . . . "Background of the Hammett Equation As Observed for Isolated Molecules: Meta- and Para-Substituted Benzoic Acids" . "RIV/60461373:22310/02:00006427!RIV/2004/MSM/223104/N" . . "67" . "B\u00F6hm, Stanislav" . "RIV/60461373:22310/02:00006427" .