• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>International Journal of Quantum Chemistry >Hydrolytic deamination reactions of amidine and nucleobase derivatives
【24h】

Hydrolytic deamination reactions of amidine and nucleobase derivatives

机译：脒和核碱基衍生物的水解脱氨基化反应

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

Amidines share the same N(sic)CN building framework with many essential biochemical substances. In this work, we present a comparative mechanistic study on the deamination reactions of 19 amidine and nucleobase derivatives by the use of density functional theory. All the computations are performed at the B3LYP/6-31G(d,p) level in the gas phase and with the polarizable continuum model (PCM). Mechanisms of 2- and 3-step pathways including six- or eight-membered ring transition states were explored. Our results show that the overall activation energies for the deamination of amidine derivatives are close to those of nucleobase derivatives of the saturated C5C6 bond, and lower than those of nucleobase derivatives of the unsaturated C5C6 bond, while purine derivatives have the highest activation energies among all the derivatives studied. The 3-step mechanism gives results that are more consistent with the available experimental data than the 2-step mechanism. Based on the results of our current and previous work, we believe that the 3-step mechanism is the most likely mechanism for the hydrolytic deamination reactions of amidine and nucleobase derivatives.
机译：脒共享许多基本生化物质相同的N（原文如此）CN建筑物框架。在这项工作中，我们提出通过使用密度泛函理论值的19脒的脱氨反应和核碱基衍生物比较机理研究。所有的计算都在B3LYP / 6-31G（d，p）的在气相中且与极化连续模型（PCM）电平来进行。的2-和3-步骤途径，包括六 - 或八元环过渡态的机制进行了探索。我们的结果表明，对于脒衍生物的脱氨基整体活化能接近于饱和C5C6键的核碱基衍生物的，并且比那些不饱和C5C6键的核碱基衍生物的降低，而嘌呤衍生物具有在所有的最高活化能衍生物的研究。 3步机构给出的结果是与现有的实验数据比两步骤机制更加一致。基于我们当前和以前的工作成果，我们认为，3步机制是脒和碱基衍生物的水解脱氨反应的最可能的机制。

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