Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (24): 2773-2778. Previous Articles     Next Articles

Special Topic

具有生物活性的N-苯基-N'-(1,3-噻唑-2-基)-1,2,3-苯并噻二唑-7-甲脒的
晶体结构与理论计算

  

  1. 1. 四川师范大学化学与材料科学学院
    2. 四川成都,四川师范大学化学学院
    3. 四川师范大学
  • 投稿日期:2009-04-15 修回日期:2009-06-05 发布日期:2010-02-04
  • 通讯作者: 李权 E-mail:liquan6688@163.com

Crystal Structure and Theoretical Calculation of N-Phenyl-N′-(1,3-thiazol- 2-yl)- 1,2,3-Benzothiadiazole-7-Carboxamidine with Bioactivity

  • Received:2009-04-15 Revised:2009-06-05 Published:2010-02-04

A novel potential plant elicitor N-Phenyl-N′-(1,3-thiazol-2-yl)-1,2,3-benzothiadiazole -7-carboxamidine was designed and synthesized in this paper, its structure was characterized by 1HNMR, IR, MS and elemental analysis. The structure optimization and frequency calculation were carried out at B3LYP/6-311+G* level by the density functional theory. The computed results showed that the intra-molecular hydrogen bond N-H…N can stabilize this molecule. IR and Raman spectra, electron absorption spectra under different solvent and thermodynamic properties were also calculated. These results provided the basis for the study of their structure activity relationship.

Key words: carboxamidine, density functional theory, spectra, thermodynamic property