• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Computational Chemistry >Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation
【24h】

Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

机译：用量子力学计算研究草dia唑及其类似物的稳定性。

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

This study aimed at investigating factors affecting the stability as well as structural properties of different Oxadiasole and Thiadiasole isomers based on theoretical level B3LYP/6-311+G**, Nuclear Magnetic Resonance (NMR), and Nucleus-independent Chemical Shift (NICS). Qualitative relationships between relative stabilities of 1,2,3-Oxadiazole, 1,2,4-Oxadiazole, 1,2,5-Oxadiazole and 1,3,4-Oxadiazole were obtained. Aromatic stabilization energy (ASE), aromatic ring current (NICS), HUMO-LUMO gaps, electro-negativity (X), hardness (η), softness (S), electro-philicity (ω) and structural parameters were also calculated in the same theoretical level. The results show that 1,3,4-Oxadiazole is more stable than 1,2,3-Oxadiazole, 1,2,4-Oxadiazole and 1,2,5-Oxadiazole. Unlike the trends observed in Oxadiazoles, 1,2,5-Thiadiazole isomer is more stable than other corresponding Isomers.
机译：这项研究旨在基于理论水平B3LYP / 6-311 + G **，核磁共振（NMR）和不依赖核的化学位移（NICS），研究影响不同草丁二唑和噻二唑异构体稳定性和结构性质的因素。获得了1,2,3-恶二唑，1,2,4-恶二唑，1,2,5-恶二唑和1,3,4-恶二唑的相对稳定性之间的定性关系。还计算了芳族稳定能（ASE），芳环电流（NICS），HUMO-LUMO间隙，电负性（X），硬度（η），柔软度（S），亲电性（ω）和结构参数。相同的理论水平。结果表明，1,3,4-恶二唑比1,2,3-恶二唑，1,2,4-恶二唑和1,2,5-恶二唑更稳定。与恶二唑中观察到的趋势不同，1,2,5-噻二唑异构体比其他相应的异构体更稳定。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
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