Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland.
Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.
Molecules. 2021 Apr 1;26(7):2007. doi: 10.3390/molecules26072007.
Three isomers of (trifluoromethoxy)phenylboronic acids were studied in the context of their physicochemical, structural, antimicrobial and spectroscopic properties. They were characterized by H, C, B and F NMR spectroscopy. The acidity of all the isomers was evaluated by both spectrophotometric and potentiometric titrations. The introduction of the -OCF group influences the acidity, depending, however, on the position of a substituent, with the isomer being the least acidic. Molecular and crystal structures of and isomers were determined by the single crystal XRD method. Hydrogen bonded dimers are the basic structural motives of the investigated molecules in the solid state. In the case of the isomer, intramolecular hydrogen bond with the -OCF group is additionally formed, weaker, however, than that in the analogous -OCH derivative, which has been determined by both X-Ray measurements as well as theoretical DFT calculations. Docking studies showed possible interactions of the investigated compounds with LeuRS of Finally, the antibacterial potency of studied boronic acids in vitro were evaluated against and
三种（三氟甲氧基）苯硼酸异构体的物理化学、结构、抗菌和光谱性质进行了研究。它们通过 H、C、B 和 F NMR 光谱进行了表征。通过分光光度法和电位滴定法评估了所有异构体的酸度。-OCF 基团的引入会影响酸度，但取决于取代基的位置，其中异构体的酸性最小。和异构体的分子和晶体结构通过单晶 XRD 方法确定。氢键二聚体是所研究分子在固态中的基本结构基元。在异构体的情况下，还形成了与-OCF 基团的分子内氢键，但比已通过 X 射线测量以及理论 DFT 计算确定的类似-OCH 衍生物弱。对接研究表明，所研究化合物可能与的 LeuRS 相互作用。最后，体外评估了研究的硼酸对和的抗菌效力。
