...
  • 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 >Double C-H bond activation of hydrocarbons by a gas phase neutral oxide cluster: The importance of spin state
【24h】

Double C-H bond activation of hydrocarbons by a gas phase neutral oxide cluster: The importance of spin state

机译：气相中性氧化物簇对烃的双C-H键活化：自旋态的重要性

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 neutral cluster V_2O_5is generated and detected in the gas phase. Its reactivity toward butane is studied both experimentally and theoretically. Experimental results show clearly that neutral V _2O_5can react with n-butane (C_4H_(10)) to generate V_2O_5H_2, indicating double hydrogen atom transfer from C_4H_(10)to V_2O_5to produce C_4H_8. Further experimental evidence indicates that V_2O_5is only partially reacted even at very high concentrations of C_4H_(10). Density functional theory (DFT) studies show that the lowest energy triplet state of V_2O _5is reactive toward C_4H_(10), whereas the ground state singlet V_2O_5is inert. Calculated results are in agreement with experimental findings, and a detailed reaction mechanism is provided. Reactions of V_2O_5H_2with several oxidants are also studied theoretically to find a path to regenerate V _2O_5. Neutral ~3V_2O_5can also react with C_2H_6to form V_2O _5H_2and C_2H_4, but only as a minor reaction channel; the major product is the adsorption product V _2O_5(C_2H_6).
机译：在气相中产生并检测出中性簇V_2O_5。通过实验和理论研究了其对丁烷的反应性。实验结果清楚地表明，中性V _2O_5可以与正丁烷（C_4H_（10））反应生成V_2O_5H_2，表明氢原子从C_4H_（10）转移到V_2O_5产生C_4H_8。进一步的实验证据表明，即使在非常高的C_4H_（10）浓度下，V_2O_5也仅能部分反应。密度泛函理论（DFT）研究表明，V_2O _5的最低能量三重态对C_4H_（10）具有反应性，而基态单重态V_2O_5是惰性的。计算结果与实验结果相符，并提供了详细的反应机理。理论上还研究了V_2O_5H_2与几种氧化剂的反应，以寻找再生V_2O_5的途径。中性〜3V_2O_5也可以与C_2H_6反应形成V_2O _5H_2和C_2H_4，但仅作为次要反应通道。主要产物为吸附产物V _2O_5（C_2H_6）。

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