在ThN中的不寻常的四重键
Zejie Fei1, Jia-Qi Wang2,3, Rulin Tang4
1Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai, 201800, China.
Nature communications
|November 23, 2023
概括
通常形成三键,但在化 (ThN) 中,它形成四重键. 这项研究揭示了ThN和ThC的复杂结合相互作用,挑战了传统的结合理论.
科学领域:
- 无机化学 无机化学
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- (N) 由于其五个价值电子,通常具有3的最大键次序.
- 了解重元素化合物中的结合,对于预测它们的性质至关重要.
研究的目的:
- 为了研究 (Th) 和 (N) 在ThN中的结合相互作用.
- 描述ThN和ThC的电子结构和债券顺序.
主要方法:
- 联合离子光电子光谱学.
- 量子化学的计算. 量子化学的计算.
主要成果:
- 化 (ThN) 呈现四重键相互作用,超过的典型的最大键顺序为3.
- ThN四重键包括两个Th-N π键,一个原始的Th←N σ键和一个弱的Th←N σ键相互作用.
- 碳化物 (ThC) 呈现出类似的结合模式,但由于单独占用 σ 键,其结合顺序为 3.5 .
结论:
- 这些发现挑战了对的结合能力的传统理解.
- 化 (ThN) 和碳化 (ThC) 具有独特的结合特性,具有显著的π和σ相互作用.
- 与ThN相比,ThC具有更长的键长度和更低的振动频率.
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