• 主题
高级搜索  >
历史搜索 清空历史
首页> 美国政府科技报告 >Gaseous Ions. 4. MINDO/3 Calculations for Some Simple Organic Cations and for Their Hydrogen Elimination Reactions.
【24h】

Gaseous Ions. 4. MINDO/3 Calculations for Some Simple Organic Cations and for Their Hydrogen Elimination Reactions.

机译：气态离子。 4.一些简单有机阳离子和它们的氢消除反应的mINDO / 3计算。

获取原文
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The structures and relative energies of CH4(+), C2H6(+), and the classical and nonclassical forms of the ethyl and vinyl cations are reported. The results are in agreement with recent ab initio calculations in predicting a structure of C2 nu symmetry for CH4(+) and bridging structures for the ethyl and vinyl carbonium ions. The calculated activation energies for the elimination of hydrogen from these and other small cations agree with experimental estimates. The structures of the transition states for the formally forbidden 1,2-eliminations were found to be concerted but not synchronous, and to differ significantly from the transition state for the allowed 1,1-elimination of hydrogen from C2H5(+). The calculated frequencies of the imaginary modes for the transition states appear to be related to the observed energy distribution in the products. (Author)

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