Sessa, Francesco published the artcileExperimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects, Recommanded Product: 3-(Methoxycarbonyl)benzoic acid, the publication is ChemPhysChem (2021), 22(6), 569-576, database is CAplus and MEDLINE.
The quantum mech. calculable Q descriptor is shown to be a potent quantifier of chem. reactivity in complex mols. – it shows a strong correlation to exptl. derived field effects in non-aromatic substrates and Hammett σm and σp 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 mols. and compound design. An exptl. 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 exptl. quantum chem. (EQC) framework for chem. bonding anal. in larger mols.
ChemPhysChem published new progress about 1877-71-0. 1877-71-0 belongs to esters-buliding-blocks, auxiliary class Carboxylic acid,Benzene,Ester, name is 3-(Methoxycarbonyl)benzoic acid, and the molecular formula is C6H3ClFNO2, Recommanded Product: 3-(Methoxycarbonyl)benzoic acid.
Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics