从中形成的双重和三重电荷的物种显示出异常的C-Cl多重结合
Felipe Fantuzzi1, Benedikt Rudek2, Wania Wolff3
1Instituto de Química , Universidade Federal do Rio de Janeiro , Rio de Janeiro , RJ 21941-909 , Brazil.
Journal of the American Chemical Society
|March 13, 2018
概括
使用飞行时间质谱学观察到双重和三重电荷的烯离子. 理论计算显示这些高度充电的物种有异常的碳多重结合.
科学领域:
- 物理化学
- 计算化学
- 光谱学
背景情况:
- 单电离子是芳香自由基化中的典型中间体.
- 飞行时间质谱 (TOF-MS) 对于观察稳定的离子中间体是有效的.
研究的目的:
- 研究多电荷离子的稳定性.
- 描述二重和三重电荷的原始离子.
- 探索这些不同寻常的离子物种的结合特性.
主要方法:
- 使用电子和质子束的化.
- 使用飞行时间质谱 (TOF-MS) 分析离子物种.
- 高级理论计算包括密度函数理论 (DFT),合集群 (CC) 和通用价值键 (GVB) 方法.
主要成果:
- 之前未报告的双重和三重电荷的基离子的显著产量.
- 确定具有异常碳多重键的稳定异构体.
- 计算的结构包括一个终端 CCl 双键和一个类似的 CCCl 累积物种.
- 在激发状态下发现类似的CCl三重键的理论证据.
结论:
- 可以形成并观察到多重电荷的.
- 这些高电荷物种的关键特征是不寻常的碳多重结合.
- 理论化学为新型离子的结构和稳定性提供了关键的见解.
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