Synthesis,Crystal Structure,and DFT Study of N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

Russian Journal of General Chemistry - N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has been synthesized by the Miyaura borylation and sulfonylation reactions, and its...     

2,2-双(4-氯-2-氟苄基)丙二酸二乙酯的晶体结构和密度泛函理论研究

标题化合物是一个重要的精细化工中间体,可用于制备嘧啶类、吡唑类等产品。本文利用红外光谱(IR)、质谱(MS)、核磁共振氢谱(¹H NMR)、核磁共振碳谱(¹³C NMR)和X-射线单晶衍射对此化合物进行了表征,并在B3LYP/6-311G(d, p)模式下使用密度泛函理论(DFT)计算了此化合物的最稳定晶体结构以及最高占有分子轨道(HOMO)和最低占有分子轨道(LUMO)能量。结果表明,通过DFT优化的分子结构与X-射线单晶衍射确定的晶体结构基本一致,该化合物属于单斜方P2(1)/n空间群,晶胞参数为:a=1.563 9(10) nm, b=0.778 6(4) nm, c=1.838 2(10) nm,Z=4, ρ_c＝1.345 g·cm^-3,R=0.047 7,R_w=0.138 7。     

Luminescence Centers in BaFCl:Ce3+ and BaFCl:Gd3+ Crystals

Introduction In BaFCl crystal which is of PbFCl type structure in tetragonal system, Ba~(2+) ions situate at sites of C_(4?) point symmetry, while F~- and Cl~- ions occupy sites of D_(2d) and C_(4?) symmetry, respectively. The rare earth ions RE~(3+) doped in BaFCl should randomly replace the sites of Ba~(2+) ions, and their extra positive charges may be compensated by     

羧酸冠醚的合成

羧酸冠醚的合成吴琳，王志林，卞清，张进琪，朱春生（南京大学化学系南京２１００９３）曹建国（盐城师专化学系）关键词冠醚，离子迁移羧酸冠醚环上的羧基，对冠醚环的选择输送金属离子起着协同的作用。近十余年来，将羧酸冠醚选择萃取金属离子的能力应用于金属离子的液...     

含三嗪环的双冠醚的合成

冠醚对金属离子,特别是碱金属离子,有络合作用,可以作为离子选择电极的活性物质^[1-3].在苯并冠醚的苯环上导入烷基,能缩短电极的响应时间[2,3].     

Synthesis,crystal structure,and density functional theory study of a new compound 4-(2-chlorobenzyl)-1-(5-fluoro-2-hydroxy-3-(thiomorpholinomethyl)phenyl [1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

In this paper, a novel SHP244 derivative 4-(2-chlorobenzyl)-1- (5-fluoro-2-hydroxy-3- [thiomorph-olinomethyl] phenyl)- [1,2,4]triazolo [4,3-a] quinazolin-5(4H)-one was synthesized through five steps. The single crystals were grown in a suitable solvent system (dichloromethane and methanol). Its structure was confirmed by ¹H NMR, ¹³C NMR spectroscopy, ESI-MS, m/z: 534.12[M-H] (MS), FT-IR, and X-ray single crystal diffraction. The crystal structure of the title compound was optimized by density functional theory (DFT) calculation. The crystal structure after X-ray single crystal diffraction was compared with the structure optimized by DFT calculation, and the result shows that the two structures are consistent. In order to explore certain physical and chemical properties, the frontier molecular orbital and molecular electrostatic potential of the title compound were analyzed. In addition, the docking of the title compound to the target protein was studied to understand the docking effect of the compound with the target protein.