• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of mass spectrometry: JMS >Gas phase behavior of radical cations of perfluoroalkyl-1,2,4-triazines: an experimental and theoretical study
【24h】

Gas phase behavior of radical cations of perfluoroalkyl-1,2,4-triazines: an experimental and theoretical study

机译：全氟烷基-1,2,4-三嗪的自由基阳离子的气相行为：实验和理论研究

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

Electron ionization mass spectrometry and low-energy collision-induced decomposition reactions occurring in a tridimensional ion trap, together with density functional theory (DFT) calculations on neutrals, even- and odd-electron cations, have been used to study the gas-phase ion chemistry of a series of perfluoroalkyl-1,2,4-triazines. Loss of oxygen, due to thermal degradation occurring before ionization, likely involving the hydroxylamino group, has been observed. Compounds having a carbonyl group at position 6 of the triazine ring fragment in the source by elimination of NO followed by HF or CO. The decomposition pathways occurring due to CID experiments have shown interesting features depending on the nature and structure of precursor ions. Most of them involve elimination of endocyclic atoms, thereby producing contraction of the original six-membered ring or formation of acyclic structures. DFT (B3LYIP/6-31G(d,p)) calculations have been used for evaluating structure, stability and properties of neutral and ionic species involved in gas-phase processes. In particular, it has been calculated that in the molecular ion the unpaired electron is mainly located on the exocyclic nitrogen, while the positive charge is on the C(6) carbon atom.
机译：三维离子阱中发生的电子电离质谱和低能碰撞诱导的分解反应，以及对中性，偶数和奇数电子阳离子的密度泛函理论（DFT）计算，已用于研究气相离子系列全氟烷基-1，2，4-三嗪的化学组成。已经观察到由于电离之前发生的热降解而引起的氧损失，可能涉及羟基氨基。通过消除NO，然后消除HF或CO，在源中的三嗪环片段的6位上具有羰基的化合物。由于CID实验而产生的分解途径已显示出有趣的特征，具体取决于前体离子的性质和结构。它们中的大多数涉及消除环内原子，从而产生原始的六元环收缩或形成无环结构。 DFT（B3LYIP / 6-31G（d，p））计算已用于评估气相过程中涉及的中性和离子物质的结构，稳定性和性能。特别地，已经计算出在分子离子中，不成对的电子主要位于环外氮上，而正电荷位于C（6）碳原子上。

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