An article Quantification of molecular orbitals based on projection operators: Methodological development and applications to basicity prediction of organic compounds in the gas phase WOS:000466852600016 published article about FRONTIER ORBITALS; PROTON AFFINITIES; DRIVEN REACTIONS; REACTIVITY; LIMITS; ACID in [Braga, Leticia Santos; Ramalho, Teodorico Castro] Univ Fed Lavras, Chem Dept, Campus Univ,POB 3037, BR-37200000 Lavras, MG, Brazil; [Moreira, Rodrigo A.] Univ Fed Pernambuco, Dept Phys, BR-50670901 Recife, PE, Brazil; [Soares Leal, Daniel Henriques] Univ Fed Espirito Santo, Dept Hlth Sci, Sao Mateus, ES, Brazil; [Ramalho, Teodorico Castro] Univ Hradec Kralove, Fac Sci, Dept Chem, Hradec Kralove, Czech Republic in 2019.0, Cited 22.0. Computed Properties of C8H8O2. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7
Basicity is an important parameter with impact on biological systems and technological problems. The HOMO-LUMO and FERMO theoretical approaches can describe the acid-base behavior of compounds as amines, carboxylic acids and alcohols. In this work, a method was developed using the localization degree Gamma(FERMO) parameter based on projection operators to quantify the localization of molecular orbitals. This new method was employed for the analysis of the protonation reaction of 30 organic compounds. The quantitative data from our findings were able to reproduce experimental data, pointing out that the FERMO approach could better describe the acid-base behavior of the investigated compounds.
Computed Properties of C8H8O2. Welcome to talk about 99-04-7, If you have any questions, you can contact Braga, LS; Moreira, RA; Leal, DHS; Ramalho, TC or send Email.
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