• 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 >A Theoretical Study on the Two Reactions of Acetonitrile with Atomic Chlorine and Bromine
【24h】

A Theoretical Study on the Two Reactions of Acetonitrile with Atomic Chlorine and Bromine

机译：乙腈与氯和溴的两个反应的理论研究

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 two reactions of acetonitrile with atomic chlorine and bromine have been studied using the density functional theory method. By comparing with the available experimental data and quadratic configuration interaction results, the combination of the hybrid Becke's half-and-half method for nonlocal exchange and the Lee-Yang-Parr nonlocal correlation functional method (BH&HLYP) with the 6-311G(d, p) basis set is settled on the minimum energy paths calculations for the tow reactions. Barrier heights for the two forward reactions are predicted theoretically to be 5.36 and 13.03 kcal mol~(-1) at the BH&HLYP/6-311++G(3df,2p)//BH&HLYP/6-311G(d,p) level, respectively. The canonical variational transition state theory incorporating the zero-curvature tunneling and small-curvature tunneling corrections using the general polyatomic rate constant code Polyrate-8.2 was used to predict the rate constants of the two reactions. The calculated rate constants and the activation energies for the reaction of acetonitrile with chlorine atom are in satisfactory agreement with the experimental data in the temperature range from 250 to 723 K.
机译：使用密度泛函理论方法研究了乙腈与原子氯和溴的两个反应。通过与可用的实验数据和二次构型相互作用结果进行比较，将用于非本地交换的混合Becke的一半半方法和Lee-Yang-Parr非本地相关函数方法（BH＆HLYP）与6-311G（d， p）将基础集确定在两个拖曳反应的最小能量路径计算上。理论上预测两个正向反应的势垒高度在BH＆HLYP / 6-311 ++ G（3df，2p）// BH＆HLYP / 6-311G（d，p）水平分别为5.36和13.03 kcal mol〜（-1） ， 分别。规范的变分过渡态理论结合了零曲率隧穿和小曲率隧穿校正，并使用通用的多原子速率常数代码Polyrate-8.2预测了两个反应的速率常数。乙腈与氯原子反应的计算速率常数和活化能与温度范围为250至723 K的实验数据令人满意。

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