Synthesis, Crystal and Molecular Structure and Biological Activity of Dimethyl Trans-3-(2-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate  

作　　者：YÜKSEKTEPE Çigdem ÖZKAN Hamdi YAVUZ Serkan YANMAZ Volkan DISLI Ali BÜYÜKGÜNGÖR Orhan 

机构地区：[1]Department of Physics,Faculty of Science,Cankiri Karatekin University [2]Department of Chemistry,Faculty of Science,Cankiri Karatekin University [3]Department of Chemistry,Faculty of Arts and Sciences,Gazi University [4]Department of Physics,Faculty of Arts and Sciences,Ondokuz Mayis University

出　　处：《Chinese Journal of Structural Chemistry》2012年第9期1251-1262,共12页结构化学（英文）

基　　金：the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS-II diffractometer (purchased under grant F.279 of the University Research Fund)

摘　　要：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 （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.

关 键 词：ab initio calculations ISOXAZOLIDINE spectroscopy X-ray structure determination 

分 类 号：O625.2[理学—有机化学]