什么使得三化离子F3如此特别? 一个呼吸轨道价值键 ab initio研究研究
Benoît Braïda1, Philippe C Hiberty
1Laboratoire de Chimie Théorique (UMR-CNRS 7616), Université Pierre et Marie Curie, 4 place Jussieu, 75252 Paris Cédex, France. braida@lct.jussieu.fr
Journal of the American Chemical Society
|November 13, 2004
概括
这项研究表明,F(3)(-) 离子
科学领域:
- 量子化学 是一个量子化学.
- 化学结合理论 化学结合理论
背景情况:
- 超协调的离子如F(3)(-) 和H(3)(-) 具有独特的电子结构.
- 了解它们的稳定性和结合性对于预测化学反应性至关重要.
研究的目的:
- 调查和分析F(3)(-) 和H(3)(-) 的价值键结构.
- 阐明控制F(3)(-) 与H(3)(-) 相比稳定的电子因素.
主要方法:
- 呼吸轨道价值键 (BOVB) 方法.
- 价值纽带状态相关性图.
主要成果:
- F (((3) ((-) 与H (((3) ((-)) 不同,表现出一个主要的三电子键特性.
- 一个稳定结构,F(*) F(-) F(*),被确定为F(3)(-).
- 这种电子结构解释了F(3)(-) 首选的解离和计算挑战.
结论:
- 中央原子碎片上的单一对是X(3)(-) 离子稳定的关键.
- 这些发现扩展到其他三化物和高协调离子.
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