...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of thermal analysis and calorimetry >An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles
【24h】

An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles

机译：An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相关主题

摘要

1-phenyl-1H-tetrazole (I), 1(2-chlorophenyl)-1H-tetrazole (II), 1(4-chlorophenyl)-1H-tetrazole (III), 1(4-hydroxyphenyl)-1H-tetrazole (IV), 1(4-methoxyphenyl)-1H-tetrazole (V), 1(4-nitrophenyl)-1H-tetrazole (VI), 1(2-pyridyl)-1H-tetrazole (VII), and bis-1,4-tetrazol-1-yl benzene (VIII) were prepared from aniline, 2-chloro aniline, 4-chloro aniline, 4-hydroxy aniline, 4-methoxy aniline, 4-nitro aniline, 2-aminopyridine, and 1,4-phenylendiamine and characterized by Infrared spectroscopy, elemental analysis, mass spectrometry, H-1 Nuclear Magnetic Resonance, and C-13 Nuclear Magnetic Resonance spectroscopy. Suitable crystals of compounds I, II, IV, V, and VI were obtained and their molecular structures were determined using single crystal X-ray Diffraction. All tetrazole compounds were also investigated using Thermogravimetry-Differential Thermal Analysis. At temperatures between 190-240 A degrees C, the tetrazole ring decomposed exothermically. The decomposition products were estimated by relating the mass loss data and IR spectroscopy results of the residue with N-2 release and isonitrile formation as outcome of thermal decomposition. The heat of the exothermic decomposition was measured by Differential Scanning Calorimetry. Optimizations and frequency analyses of all tetrazole compounds were performed at the B3LYP/cc-pVDZ level of theory which are DFT-based structures. The optimum geometries of tetrazole compounds were enlightened with the help of Gaussian 09 pocket program. The enthalpies of formation for solid state were calculated theoretically by CBS-4 M algorithm. The calculated results were compared with the experimental data obtained from DSC study. It was seen that the enthalpies of decomposition of compounds II, III, IV, and V were in good agreement with the theoretical values. However, decomposition of compounds I, VI, VII, and VIII showed significant variation from the theoretical calculations.

著录项

获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号