氧离子:更像是酸离子,而不是异电子酸?
Patrick J Hanway1, Arthur H Winter
1Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Journal of the American Chemical Society
|March 10, 2011
概括
氧离子是氧离子.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 理论化学 理论化学
背景情况:
- 氧离子 (Ph-O(+)) 是异电子的化.
- 了解它们的电子状态对于化学反应至关重要.
- 对于氧基的紫外线光电子光谱带的以前分配可能需要修订.
研究的目的:
- 计算离子的电子状态和能量.
- 为了比较离子与酸的电子结构.
- 研究替代剂对离子电子状态的影响.
主要方法:
- 采用了多重引用CASPT2/pVTZ级理论.
- 计算了电子状态的几何和能量.
- 进行CASPT2分析以检测替代的离子.
主要成果:
- 封闭外单体 ((1)A(1)) 是离子的基本状态.
- 在基单位和最低三位状态之间存在显著的能量差距 (22.1 kcal/mol).
- 分析了单元-三元能量差距上的替代效应,显示了线性和非线性相关性.
- 超捐赠体替代剂可以稳定低能量的开放状态.
结论:
- 氧离子的电子状态顺序不同于氧.
- 计算结果建议修改紫外线光电谱学任务.
- 离子的基态反应可能更像是离子,而不是离子.
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