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平面五坐标在全球最低 Br6 Li5 中

Rui Sun^1,2, Bo Jin³, Jinzhong Zhao¹

¹Department of Basic Teaching, Shanxi Agricultural University, 1 Mingxian South Road, Taigu, Shanxi, 030801, People's Republic of China.

Chemphyschem : a European journal of chemical physics and physical chemistry

|January 25, 2025

概括

研究人员发现了一个新的类似恒星的星团,Br6Li5-,其中有一个平面五坐标原子. 这种独特的结构由静电力稳定,为未来的光谱学研究提供了潜力.

科学领域:

计算化学计算化学
无机化学无机化学
集群科学集群科学集群科学

背景情况:

平面超坐标结构对诸如素之类的负电子元素具有挑战性,原因是外定位的多中心结合.
实现平面超协调安排,特别是与素,是集群化学的一个重大障碍.

研究的目的:

介绍和描述一个新的类似恒星的星团,Br6Li5-,它有一个平面五坐标 (ppBr) 中心.
为了研究这种独特的二进制星团的结合性质和稳定性.

主要方法:

使用理论计算来确定Br6Li5-集群的全球最小结构.
进行了结合分析,以了解集群内的相互作用的性质.
计算了最高占有分子轨道-最低不占有分子轨道 (HOMO-LUMO) 间隙和垂直分离能量 (VDE) 的计算.

主要成果:

确定了一个稳定的类似恒星的星团,Br6Li5-,其中有一个中央平面五坐标 (ppBr) 原子.
ppBr原子由五个 (Li) 原子协调,这些原子是外围原子的桥梁.
结合分析显示,静电相互作用在稳定平面五坐标配置方面占据了共价相互作用的优势.
星团表现出高稳定性,其证据是HOMO-LUMO大差距 (7.73 eV) 和高VDE (7.55 eV),尽管缺乏非本地化债券.

结论:

Br6Li5-集群代表了一种新型的稳定平面超协调化合物,具有素中心.
它的稳定性主要归因于强大的静电相互作用.
该星团是气相实验生成和光谱表征的有希望的候选者.

关键词:

共价相互作用是共价相互作用.静电相互作用静电相互作用全球最低最低的全球最低.平面五坐标胺.超素离子超素离子

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