...
  • 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 >Density functiona theory study of intramolecular hydrogen bonding and proton transfer in o-hydroxyaryl ketimines
【24h】

Density functiona theory study of intramolecular hydrogen bonding and proton transfer in o-hydroxyaryl ketimines

机译：邻羟基芳基酮亚胺分子内氢键和质子转移的密度泛函理论研究

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 potential energy surface and the reaction pathway for the intramolecular hydrogen transfer in o-hydroxyaryl ketimines are characterized using DFT methods. Structural changes in the proton-transfer process in quasiaromatic hydrogen bonding are described. A transition state and a state with a low proton-transfer barrier were studied in sterically compressed o-hydroxyaryl ketimines (2(N-methyl-alpha-iminoethyl)phenols) possessing two potential minimums. The potentials for proton vibration in the OH and HN tautomers of o-hydroxyaryl ketimines were investigated and anharmonic frequencies were determined. Solvent and substituent effects were analyzed. The energies of the various conformers of the OH and HN tautomers were compared with the related forms of o-hydroxyaryl aldimine.
机译：使用DFT方法表征了邻羟基芳基酮亚胺中分子内氢转移的势能表面和反应途径。描述了准准氢键中质子转移过程的结构变化。在具有两个潜在最小值的空间压缩邻羟基芳基酮亚胺（2（N-甲基-α-亚氨基乙基）苯酚）中研究了过渡态和质子转移势垒低的状态。研究了邻羟基芳基酮亚胺的OH和HN互变异构体中质子振动的可能性，并确定了非谐频率。分析了溶剂和取代基的作用。将OH和HN互变异构体的各种构象异构体的能量与邻位羟基芳基醛亚胺的相关形式进行了比较。

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