• 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 >Chiroptical properties of some monoazapentahelicenes
【24h】

Chiroptical properties of some monoazapentahelicenes

机译：一些单氮杂五烯酮的手性

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

Three closely related previously synthesized monoaza[5]helicenes have been resolved into their enantiomers via enantioselective HPLC using a cellulose-derivative Chiralcel OD column. Circular dichroism (CD) spectra of the enantiomerically enriched samples have been recorded and assigned. The spectra were analyzed as a function of time, and different rate constants were found in the kinetics of racemization for the three molecules. Ab initio DFT calculations for the ground electronic states were employed to determine minima and saddle point structures and to understand the racemization process. The theoretical. geometries compared well with those from X-ray structures. CD spectra were calculated by TD-DFT ab initio methods, and compared with experimental data.
机译：通过使用纤维素衍生的Chiralcel OD色谱柱通过对映选择性HPLC，将三个密切相关的先前合成的单氮杂[5]螺旋烯拆分为对映体。对映体富集的样品的圆二色性（CD）光谱已记录并指定。分析了光谱作为时间的函数，并且在三个分子的外消旋动力学中发现了不同的速率常数。从头算起，对基态电子状态进行DFT计算，以确定最小和鞍点结构并了解消旋过程。理论上的。几何形状与X射线结构的几何形状进行了比较。 CD光谱通过TD-DFT从头算方法计算，并与实验数据进行比较。

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