...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on the Aromaticity of Benzenes Annelated to Small Rings
【24h】

Theoretical Study on the Aromaticity of Benzenes Annelated to Small Rings

机译：苯环与小环的芳香反应的理论研究

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

摘要

The aromaticity of benzenes annelated to small rings is studied through ab initio molecular orbital calculations. The aromaticity of benzene is defined in terms of the equivalent electronic states for six π bonds from a configuration interaction localized molecular orbital CASSCF (CiLC) analysis on the basis of ab initio calculations, and the nature of the Kekule structure is obtained based on the deviation from this aromaticity. The deviation is calculated by the CiLC method for benzenes annelated to one of three types of small rings, revealing Mills-Nixon and reverse Mills-Nixon effects. The deviation from the aromaticity is determined by the relative dominance of σ strain-induced bonds or the potential field of adjacent atoms or groups.
机译：通过从头算分子轨道计算研究了退火成小环的苯的芳香性。苯的芳香性是根据构象相互作用局部分子轨道CASSCF（CiLC）分析，从头算计算，根据六个π键的等效电子态定义的，并且根据偏差获得了Kekule结构的性质从这种芳香。通过CiLC方法对与三种类型的小环之一退火的苯计算出的偏差，显示了Mills-Nixon和逆Mills-Nixon效应。与芳香性的偏差取决于σ应变诱导键的相对优势或相邻原子或基团的势场。

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