理论预测具有强的贵重气体-子共价键的捐赠-接受型新型复合物
Subrahmanya Prasad Kuntar1,2, Ayan Ghosh1,3, Tapan K Ghanty1,2
1Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400 094, India.
Physical chemistry chemical physics : PCCP
|January 23, 2024
概括
这项研究揭示了NGBNH+和NGBNAu+离子中稳定的,共价的高贵气-键,表现出黄金的类似的行为,并表明了潜在的实验合成.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 无机化学 无机化学
背景情况:
- 最近对超强贵重气体 (NgBO+) 离子的理论研究和对NgBeO分子的实验鉴定.
- 在小集群和分子中探索黄金类似的化学行为.
研究的目的:
- 研究同电子的NgBNH+和NgBNAu+离子 (Ng=He-Rn) 的稳定性和结合相互作用.
- 为了比较BNAu+离子中的结合与BNH+离子中的结合.
- 为"黄金-类比"提供证据.
主要方法:
- 使用了各种基于ab initio的量子化学方法.
- 进行了自然结合轨道 (NBO) 和分子中的原子 (AIM) 分析.
- 在化学价值 (EDA-NOCV) 研究中使用自然键轨道进行能量分解分析.
主要成果:
- 确定了具有强有力的共价Ng-B相互作用的稳定的NgBNH+和NgBNAu+离子,由比共价极限短的键长证明.
- 报告的Ng-B键解离能为NgBNH+的136.7422.8 kJ mol-1和NgBNAu+的77.4319.1 kJ mol-1之间.
- 观察到创纪录的低Ng-B键长度和高结合能,以及NBO/AIM和EDA-NOCV分析证实共价键和轨道相互作用是主要的吸引力.
结论:
- 预测的NgBNM+离子对黄金表现出类似的化学行为,支持"黄金-类比".
- 这项研究表明,这些新的NgBNM+离子,以及它们的Cu和Ag类型,可能是可以实验性地制备和表征的.
- 这些发现有助于理解贵重气体化学和黄金在化学结合中的独特特性.
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