主群化合物中最强的原始键. 主群化合物中最强的原始键. 对OAeF- (Ae = Be-Ba) 的理论研究
Lei Qin1, Ruiqin Liu1, Filip Sagan2
1State Key Laboratory of Materials-Oriented Chemical Engineering, School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing 211816, China. ias_llzhao@njtech.edu.cn.
Physical chemistry chemical physics : PCCP
|September 16, 2024
概括
量子化学计算揭示了OBeF−中最强的dative键,在较重的土金属中,键解离能降低. 在这些OAeF−离子中观察到意想不到的电荷分布和结合特性.
科学领域:
- 量子化学 是一个量子化学.
- 无机化学 无机化学
- 理论化学 理论化学
背景情况:
- 研究土金属化物中的电子结构和结合.
- 了解无机离子中的原始键的性质.
研究的目的:
- 在OAeF−离子 (Ae = Be-Ba) 上进行量子化学计算.
- 为了确定平衡结构,键解离能 (BDE) 和电荷分布.
- 使用EDA-NOCV和LED分区方法分析粘合特性.
主要方法:
- 在CCSD(T) /def2-TZVPP层面的初始方法.
- 密度函数理论 (DFT) 使用BP86与各种基础集.
- 用化学价值 (EDA-NOCV) 和局部电子密度 (LED) 分区的自然轨道进行能量分解分析.
主要成果:
- 对OBeF−和OMgF−的线性平衡结构;对O Sr F−和O Ba F−的曲结构;对OCaF−的准线性.
- 创纪录的BDE为OBeF-1的144.08 kcal mol-1,这是迄今为止发现的最强的dative键.
- 在较重的同类物种 (Be > Mg > Ca > Sr > Ba) 中,BDE的下降趋势.
- 从OAe ← F−获得显著的电荷捐赠,氧的部分电荷比的部分电荷更高,这与电子阴性趋势相矛盾.
- 键表现出显著的静电性质,其曲几何是由Ae原子上的电荷积累驱动的.
结论:
- 该OBeF−离子具有已知最强的dative键.
- 在OAeF−离子中的结合以显著的静电相互作用和电荷捐赠为特征.
- 结合情况被O−-Ae+ ← F−充分描述,对于较重的物种没有合理的四重结合的分配.
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