Linear relationship between the partial charges of H and O atoms in carboxyl of substituted benzoic acid and the Hammett constants was written by Li, Hua-Yi;Hu, You-Liang. And the article was included in Gaodeng Xuexiao Huaxue Xuebao in 2009.Name: 3-(Bromomethyl)benzoic acid This article mentions the following:
The linear dependence between the partial charges of H1, O2 and O3 atoms in carboxyl of substituted benzoic acid and Hammett constants was analyzed by d. functional theory (DFT). Different d. functional and partial charge computation methods [B3LYP/6-311G/(NBO, Mulliken), (BLYP, BP, PWC)/DNP/( Hirshfeld, Mulliken)] were used to evaluate the above linear relation. BLYP/DNP/Hirshfeld had high accuracy and high computational speed. Seventy substituted benzoic acid compounds were computed. The linear correlation coefficient between the partial charges of H1, O2 and O3 atoms and σp and σm is >0.98. The best linear relation occurred between the partial charge of O2 atom and Hammett constant The partial charge of O2 atom could be used as substitute of Hammett constant in the quant. structure property anal. and to predict Hammett constant In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Name: 3-(Bromomethyl)benzoic acid).
3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Bromo compounds are employed in a variety of metal-catalyzed coupling reactions. They are also ideal candidates for the synthesis of Grignard reagents that have wide-applicability in organic synthesis. alpha-Bromoesters are employed in the Reformatsky reaction for the synthesis of beta-hydroxyesters. One prominent application of synthetic organobromine compounds is the use of polybrominated diphenyl ethers as fire-retardants, and in fact fire-retardant manufacture is currently the major industrial use of the element bromine.Name: 3-(Bromomethyl)benzoic acid
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary