An article Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts WOS:000531833400156 published article about SOFT ACIDS; POLARIZABILITY; BASICITY; ELECTRONEGATIVITY; REACTIVITY; PRINCIPLE; MOLECULES; CONSTANTS; RESONANCE; HARDNESS in [Amador-Balderas, Jorge A.; Ramirez, Ramses E.] Benemerita Univ AutOnoma Puebla, Fac Ciencias Quim, Dept Fisicomatemat, Av San Claudio 14 Sur, Puebla 72570, Mexico; [Martinez-Sanchez, Michael-Adan; Mendez, Francisco] Univ Autonoma Metropolitana Iztapalapa, Div Ciencias Basicas & Ingn, Dept Quim, AP 55-534, Mexico City 09340, DF, Mexico; [Mendez, Francisco] Loire Valley Inst Adv Studies, F-4500 Orleans, France; [Mendez, Francisco] Loire Valley Inst Adv Studies, F-4500 Tours, France; [Mendez, Francisco] CNRS, UPR3079, CEMHTI, Condit Extremes & Mat Haute Temp & Irradiat CEMHT, 1 Ave Rech Sci, F-45071 Orleans, France; [Melendez, Francisco J.] Benemerita Univ AutOnoma Puebla, Fac Ciencias Quim, Dept Fisicoquim, Av San Claudio y 14 Sur, Puebla 72570, Mexico in 2020.0, Cited 37.0. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7. Formula: C8H8O2
A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZC(6)H(4)COOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated gas phase Delta(acid)G degrees values obtained were close to the experimental ones reported in the literature. The good relationship between the Delta(acid)G degrees values and the electronegativity of ZC(6)H(4)COOH and its fragments, suggested a better importance of the inductive than polarizability contributions. The balance of inductive and resonance contributions of the substituent in the acidity of substituted benzoic acids showed that the highest inductive and resonance effects were for the -SO2CF3 and -NH2 substituents in the para- and ortho-position, respectively. The Fukui function confirmed that the electron-releasing substituent attached to the phenyl ring of benzoic acid decreased the acidity in the trend ortho > meta > para, and the electron-withdrawing substituent increased the acidity in the trend ortho < meta < para. Formula: C8H8O2. Bye, fridends, I hope you can learn more about C8H8O2, If you have any questions, you can browse other blog as well. See you lster.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com