在一氧化碳和其他10瓦伦斯电子二原子学中,共价性与代价性结合
Khadija Rizwan1, John Morrison Galbraith1
1Department of Chemistry, Biochemistry and Physics, Marist College, 3399 North Road, Poughkeepsie, NY 12601, USA.
Molecules (Basel, Switzerland)
|November 27, 2024
概括
价值键理论显示,N2和P2有3个共价键,而CO和SiS有2个共价键和1个原始键. 充电物种表现出混合的结合,共振能量显著促进了结合强度.
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:
- 了解化学键的性质是化学的基础.
- 区分共价键和定性键之间提供了对分子性质的洞察.
研究的目的:
- 为了研究10个价值电子二原子分子中的共价和代价键特性.
- 通过使用价值键理论来确定这些结合类型背后的驱动力.
主要方法:
- 使用了价值债券自相一致场 (VBSCF) 的计算.
- 计算是在CCSD(T) /cc-pVDZ优化几何上进行的.
- 通过分离西格玛和π电子系统来分析这种结合.
主要成果:
- N2和P2表现出纯共价三重键.
- CO和SiS具有两个共价键和一个原始键.
- 像NO+,CN-,PS+和SiP-这样的带电分子显示出共价和代价特征的混合,电荷分布几乎相同.
结论:
- 由于西格玛协同性和PI共振,在pi位置上受得益于dative键.
- 响应能量是键强度的关键因素,特别是在电荷转移键中.
- 纽带的方向性和轨道特征影响着西格玛和π共振能量.
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