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ABSTRACT:
SUBMITTER: Amador-Balderas JA
PROVIDER: S-EPMC7180886 | biostudies-literature | 2020 Apr
REPOSITORIES: biostudies-literature
Amador-Balderas Jorge A JA Martínez-Sánchez Michael-Adán MA Ramírez Ramsés E RE Méndez Francisco F Meléndez Francisco J FJ
Molecules (Basel, Switzerland) 20200402 7
A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZC<sub>6</sub>H<sub>4</sub>COOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated gas phase Δ<sub>acid</sub><i>G</i>° values obtained were close to the experimental ones reported in the literature. The good relationship between the Δ<sub>acid</sub><i>G</i>° values and the electronegativity of ZC<sub>6</sub>H<su ...[more]