《Supramolecular Energetic and Topological Study of Halogenated Aryl Carboxylic Acids》 was written by Teixeira Campos, Patrick; Cunha da Rosa, Bruno Felipe; Saija Hilsinger, Henrique; Auler Milani, Marceo; Uecker Kruger, Vanessa. HPLC of Formula: 586-76-5 And the article was included in Crystal Growth & Design in 2020. The article conveys some information:
A supramol. energetic and topol. study of 12 monohalogenated aryl carboxylic acids (F, Cl, Br, I) in the ortho, meta, and para positions was performed. The energy of intermol. interactions was determined from long-range corrected hybrid d. functional theor. computational calculations, using the ωB97X-D3 method. The surface of contact between the mols. and the mol. coordination numbers were determined From these data, all intermol. interactions were classified, and the robustness of the interactions was evaluated. Thus, the mol. (Mn) allocations around a central mol. (M1) are proposed. In addition, the energy from the intermol. interactions present in the first coordination sphere, which involves the central mol., the energy resulting from the interactions between the peripheral mols. and the total energy of the cluster provided by all interactions, was determined The role of hydrogen bonding (O-H···O, C-H···O, and C-H···X), π···π interactions, and halogen bonding (X···X) were evaluated, in the formation of the first coordination sphere and in the nucleation process. Information from the first coordination sphere helps one to understand the crystal. There is a proposal for nucleation initiation from hydrogen bonds forming dimers and subsequent π···π interactions forming a block. The approximation of these blocks results in the interactions C-H···O, C-H···Cl, and halogen bonds, which lead to three-dimensional supramol. growth until the formation of the crystal. After reading the article, we found that the author used 4-Bromobenzoic acid(cas: 586-76-5HPLC of Formula: 586-76-5)
4-Bromobenzoic acid(cas: 586-76-5) has been used to study the metabolic fate of 2-,3-and 4-bromo benzoic acids in rat hepatocytes incubation using high temperature liquid chromatography.HPLC of Formula: 586-76-5 It was used in bromine-specific detection of the metabolites of 2-,3-and 4-bromobenzoic acid in the urine and bile of rats by inductively coupled plasma mass spectrometry.
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary