• 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 >Charge-Transfer pipi* Excited State in the 7-Azaindole Dimer.A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description
【24h】

Charge-Transfer pipi* Excited State in the 7-Azaindole Dimer.A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description

机译：7-氮杂吲哚二聚体中的电荷转移pipi *激发态杂化配置相互作用单/时变密度泛函理论描述

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 hybrid configuration interaction singles/time dependent density functional theory approach of Dreuw and Head-Gordon [Dreuw,A.;Head-Gordon,M.J.Am.Chem.Soc.2004,726,4007] has been applied to study the potential energy landscape and accessibility of the charge-transfer pipi* excited state in the dimer of 7-azaindole,which has been traditionally considered a model for DNA base pairing.It is found that the charge-transfer pipi* excited state preferentially stabilizes the product of a single proton transfer.In this situation,the crossing between this state and the photoactive electronic state of the dimer is accessible.It is found that the charge-transfer pipi* excited state has a very steep potential energy profile with respect to any single proton-transfer coordinate and,in contrast,an extremely flat potential energy profile with respect to the stretch of the single proton-transfer complex.This is predicted to bring about a pair of rare fragments of the 7-azaindole dimer,physically separated and hence having very long lifetimes.This could have implications in the DNA base pairs of which the system is an analogue,in the form of replication errors.
机译：Dreuw和Head-Gordon的混合配置相互作用单次/随时间变化的密度泛函理论方法[Dreuw，A。; Head-Gordon，MJAm.Chem.Soc.2004,726,4007]已用于研究势能图一直被认为是DNA碱基配对的模型的7-氮杂吲哚二聚体中的电荷转移pipi *激发态的可及性和可及性。发现电荷转移pipi *激发态优先使单个产物的稳定化。质子传递。在这种情况下，该状态与二聚体的光活性电子状态之间的交点是可及的。发现电荷传递pipi *激发态相对于任何单个质子传递都具有非常陡峭的势能分布相对于单个质子转移复合物的伸展而言，它的坐标和相对极不平坦的势能曲线。这预计会产生一对7-氮杂吲哚二聚体的稀有片段，物理上分开这可能会对复制系统形式的DNA碱基对（系统是类似物）产生影响。

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