Synthesis, Crystal and Molecular Structure and Biological Activity of Dimethyl Trans-3-(2-bromopheny

• 作 者: YKSEKTEPE igdem ZKAN Hamdi YAVUZ Serkan YANMAZ Volkan DISLi Ali BYKGNGR Orhan
• 机 构: Department of Physics, Faculty of Science, Cankiri Karatekin University,Department of Chemistry, Fac
• 出 处: 结构化学
• 发表日期: 2012年09期
• 关键词: frontier vibrational COSY monoclinic have orbital carboxylate intermolecular bon

The compound of dimethyl trans-3-(2-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate has been synthesized and characterized by IR, 1H-NMR, 13C-NMR, 2D-NMR (COSY, NOESY, HMQC, HMBC) and UV-vis. spectroscopy techniques and single-crystal X-ray diffraction (XRD). The biological activities of the title compound have been investigated in detail. The new compound crystallizes in monoclinic, space group C2/c with a = 26.9263(10), b = 7.0970(2), c = 19.8554(7) ?, and β = 126.630(2). In addition to the single crystal structure, the molecular geometry, vibrational frequencies, chemical shifts, molecular electrostatic potential and frontier molecular orbital analysis of the title compound in the ground state have been calculated by Density Functional Theory (DFT) method.

The compound of dimethyl trans-3- (2-bromophenyl) -2-methylisoxazolidine-4,5-dicarboxylate has been synthesized and characterized by IR, 1H-NMR, 13C-NMR, 2D-NMR (COZY, NOESY, HMQC, HMBC The biological activities of the title compound have been investigated in detail. The new compound crystallizes in monoclinic, space group C2 / c with a = 26.9263 ( In addition to the single crystal structure, the molecular geometry, vibrational frequencies, chemical shifts, molecular electrostatic potential and frontier (10), b = 7.0970 (2), c = 19.8554 (7) molecular orbital analysis of the title compound in the ground state have been calculated by Density Functional Theory (DFT) method.