Quality Control of 2,6-Dichlorobenzoic acid. Recently I am researching about MOLECULAR-ORBITAL METHODS; CRYSTAL-STRUCTURES; CARBOXYLIC-ACIDS; GAS-PHASE; 2-FLUOROBENZOIC ACID; HIRSHFELD SURFACES; INFRARED-SPECTRA; ENERGY; PHOTOCHEMISTRY; DEGRADATION, Saw an article supported by the Portuguese Science Foundation (Fundacao para a Ciencia e a Tecnologia-FCT)Portuguese Foundation for Science and Technology [UIDB/00313/2020, UIDP/00313/2020]; FEDER/COMPETE 2020-EU. Published in MDPI in BASEL ,Authors: Ildiz, GO; Fausto, R. The CAS is 50-30-6. Through research, I have a further understanding and discovery of 2,6-Dichlorobenzoic acid
This article presents a detailed comprehensive investigation of the ortho fluoro- and chloro- substituted benzoic acids both, as isolated molecules and in the crystalline phase. Quantum chemical calculations performed within the density functional theory (DFT) formalism are used to investigate the potential energy landscapes of the molecules, taking into special consideration the effects of the interactions between the carboxylic group and the ortho halogen substituents, as well as the nature of these later on the structure and properties of the investigated systems. The structures of the relevant conformers of the molecules are discussed in comparative terms, and used to rationalize experimental data obtained for the compounds in the gas phase and isolated in low-temperature inert matrices. The UV-induced photofragmentation reactions of two of the compounds isolated in cryogenic inert matrices were studied as illustrative cases. The structures of the crystals reported previously in the literature are revisited and discussed also in a comparative basis. Particular emphasis is given to the analysis of the intermolecular interactions in the different crystals, using Hirshfeld surface analysis, the CE-B3LYP energy decomposition model and the HOMA index, and to their correlation with thermodynamic data.
Quality Control of 2,6-Dichlorobenzoic acid. Welcome to talk about 50-30-6, If you have any questions, you can contact Ildiz, GO; Fausto, R or send Email.
Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics