Category: isothiazole. Authors Sessa, F; Olsson, M; Soderberg, F; Wang, F; Rahm, M in WILEY-V C H VERLAG GMBH published article about in [Sessa, Francesco; Olsson, Martina; Soderberg, Fredrik; Rahm, Martin] Chalmers Univ Technol, Dept Chem & Chem Engn, SE-41296 Gothenburg, Sweden; [Wang, Fang] Univ Rhode Isl, Dept Chem, 140 Flagg Rd, Kingston, RI 02881 USA in 2021.0, Cited 91.0. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7
The quantum mechanically calculable Q descriptor is shown to be a potent quantifier of chemical reactivity in complex molecules – it shows a strong correlation to experimentally derived field effects in non-aromatic substrates and Hammett sigma(m) and sigma(p) parameters. Models for predicting substituent effects from Q are presented and applied, including on the elusive pentazolyl substituent. The presented approach enables fast computational estimation of substituent effects, and, in extension, medium-throughput screening of molecules and compound design. An experimental dataset is suggested as a candidate benchmark for aiding the general development and comparison of electronic structure analyses. It is here used to evaluate the experimental quantum chemistry (EQC) framework for chemical bonding analysis in larger molecules.
Category: isothiazole. About 3-Methylbenzoic acid, If you have any questions, you can contact Sessa, F; Olsson, M; Soderberg, F; Wang, F; Rahm, M or concate me.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com