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一个平面五坐标的硫原子

Palash J Thakuria¹, Kangkan Sarmah¹, Siddharth K Purkayastha¹

¹Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, 781001, India. ankurkantiguha@gmail.com.

Chemical communications (Cambridge, England)

|July 10, 2025

概括

研究人员在[Mg5S6]2-集群中发现了一个稳定的平面五坐标硫原子 (ppS). 这一发现为实验检测这种罕见的原子配置开辟了新的途径.

科学领域:

无机化学无机化学
计算化学的计算化学
材料科学材料科学材料科学

背景情况:

平面五坐标硫原子 (ppS) 在化学中非常罕见.
迄今为止,只有一个对ppS的实验验证存在.

研究的目的:

报告发现了一种新的平面五坐标硫原子 (ppS).
为了研究[Mg5S6]2-集群的稳定性和结构性质.

主要方法:

全球结构搜索以确定最小能量配置.
密度函数理论 (DFT) 计算用于电子结构分析.
对称性分析以确认D5h点组.

主要成果:

[Mg5S6]2-星团的全球最小结构具有一个平面五坐标的硫原子.
星团表现出完美的D5h对称性.
电子结构计算表明Mg-S债券中存在显著的共价性.
离子集群对电子脱离是稳定的,这表明实验可行性.

结论:

[Mg5S6]2-集群代表了平面五坐标硫的稳定和实验上可访问的形式.
这些发现挑战了对硫协调化学的现有理解.
这一发现为未来的实验合成和表征提供了一个有希望的目标.

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