...
  • 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 >The Reaction of N(~4S) with CH_2F: A Comparative ab Initio and DFT Study
【24h】

The Reaction of N(~4S) with CH_2F: A Comparative ab Initio and DFT Study

机译：N（〜4S）与CH_2F的反应：从头算和DFT的比较研究

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 ptiplet potential energy surface for the N(~4S) + CH_2F(~2A') reaction has been studied employing both MP2 and DFT(B3LYP) methods. The energies of the involved species have been refined using the G2, CBS, and CCSD(T) methods, respectively. The general picture for this reaction is a typical additon-elimination mechanism, where initially a rather stable intermediate, ~(··)NCH_2F, is obtained by the interaction of nitrogen with the radical through the carbon atom. There are two preferred products from the thermodynamic viewpoint, trans-FC ~·= NH and HFC = N~·, the latter one being slightly more stable. Other possible products, such as H_2C = N~· and trans-HC~·= NH, are also exothermic but less stable, whereas cis-HC~·= NH is even clearly endothermic. From the kinetic viewpoint, HFC = N~·is predicted to be the preferred product. It seems that neither isomerization nor subsequent elimination of hydrogen or fluorine atoms from the primary products is feasible, since all these processes are much less exothermic and involve considerable kinetic barriers.
机译：使用MP2和DFT（B3LYP）方法研究了N（〜4S）+ CH_2F（〜2A'）反应的小电位势能面。分别使用G2，CBS和CCSD（T）方法精炼了所涉及物质的能量。该反应的一般情况是典型的加成消除机理，其中最初通过氮与自由基通过碳原子的相互作用获得相当稳定的中间体〜（··）NCH_2F。从热力学观点来看，有两种优选的产物，反式-FC ＝ NH ＝和HFC ＝ N ＝后者，后者稍微更稳定。其他可能的产物，例如H_2C = N〜·和反式HC〜·= NH，也是放热的，但不稳定，而顺式HC〜·= NH甚至显然是吸热的。从动力学观点来看，HFC ＝ N··被预测为优选产物。似乎异构化或随后从初级产物中消除氢或氟原子都是不可行的，因为所有这些过程放热少得多，并且涉及相当大的动力学屏障。

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