...
  • 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 >Electron Attachment to Cytosine: The Role of Water
【24h】

Electron Attachment to Cytosine: The Role of Water

机译：胞嘧啶电子附着：水的作用

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

We present an EOM-CCSD-based quantum L mechanical/molecular mechanical (QM/MM) study on the electron attachment process to solvated cytosine. The electron attachment in the bulk solvated cytosine occurs through a doorway mechanism, where the initial electron is localized on water. The electron is subsequently transferred to cytosine by the mixing of electronic and nuclear degrees of freedom, which occurs on an ultrafast time scale. The bulk water environment stabilizes the cytosine-bound anion by an extensive hydrogen-bond network and drastically enhances the electron transfer rate from that observed in the gas phase. Microhydration studies cannot reproduce the effect of the bulk water environment on the electron attachment process, and one needs to include a large number of water molecules in the calculation to obtain converged results. The predicted adiabatic electron affinity and electron transfer rate obtained from our QM/MM calculations are consistent with the available experimental results.
机译：我们提出了一个基于EOM CCSD的量子L力学/分子力学（QM/MM）研究溶剂化胞嘧啶的电子附着过程。在本体溶剂化胞嘧啶中，电子附着通过门道机制发生，初始电子定位在水上。电子随后通过电子自由度和核自由度的混合转移到胞嘧啶，这在超快时间尺度上发生。大量的水环境通过一个广泛的氢键网络稳定了胞嘧啶结合的阴离子，并大大提高了在气相中观察到的电子转移速率。微水化研究无法再现大量水环境对电子附着过程的影响，需要在计算中包含大量水分子才能获得收敛的结果。由QM/MM计算得到的绝热电子亲和势和电子转移速率与现有的实验结果一致。

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