在ABeC2B4 (A = P,As,Sb和Bi) 集群中的裸体和连接物稳定平面六坐标 (phB)
Prasenjit Das1,2, Pratim Kumar Chattaraj3
1Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, India.
Journal of chemical theory and computation
|January 9, 2025
概括
研究人员探索了ABeC2B4集群中的平面六坐标 (phB) 原子. 某些阴离子集群表现出具有双芳度的phB结构,并且这些结构在与N-异环碳联体复合时保持稳定.
科学领域:
- 计算化学的计算化学
- 主群 化学 化学
- 化学 化学
背景情况:
- 对于主要组元素,平面六合协调是罕见的.
- 研究无机集群中的新型结合动机和芳香度至关重要.
研究的目的:
- 分析 ABeC2B4 集群 (A = N,P,As,Sb,Bi) 的潜在能量表面 (PES).
- 为了识别表现出平面六坐标 (phB) 原子的结构.
- 探索这些独特的物种的芳香性和稳定性.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 分析了各种电荷状态的潜在能量表面 (PES).
- 进行了自然电荷和核独立化学转移 (NICS) 的计算.
主要成果:
- 发现几个阴离子ABeC2B4星团 (PBeC2B4-, AsBeC2B4-, AsBeC2B42-, SbBeC2B4-, BiBeC2B4-) 在它们的全球最小中拥有平面六坐标 (phB) 原子.
- 在phB原子上观察到显著的负电荷积累.
- 根据NICS的计算,phB结构的 σ/π 双重芳香度.
- 在与N- heterocyclic carbene (NHC) 配体复合时,phB核心的平面性得到维持.
结论:
- 该研究在特定的ABeC2B4集群中确定了新的稳定phB结构.
- 这些phB集群表现出独特的双重芳香性.
- 与NHCs结合的联体稳定提供了实验观察和合成的潜力.
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