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罕见的旋转避免了 σ-σ 极端的平面四坐标团:平面五坐标的原星

Namrata Gohain¹, Abhik Bordoloi¹, Amlan J Kalita¹

¹Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, INDIA-, 781001.

Chemphyschem : a European journal of chemical physics and physical chemistry

|July 6, 2023

概括

一个新的平面恒星类-星团 (B3Li3) 发现,具有独特的旋转激进特征. 这一发现使稳定的平面化集群和复合物的形成成为可能,这表明实验实现的潜力.

科学领域:

* 无机化学无机化学
* 计算化学计算机化学
* * 量子化学量子化学

背景情况:

* 集群由于其独特的电子结构和结合,引起了极大的兴趣.
*平面四坐标和五坐标原子挑战了传统的结合理论.
* 了解小型-集群的电子特性对于设计新材料至关重要.

研究的目的:

* 报告发现和描述一个类似平面恒星的B3Li3星团.
* 调查B3Li3系统的电子结构,稳定性和粘合特性.
* 探索这个星团在形成稳定的化物和被连接物保护的复合物方面的潜力.

主要方法:

* 用密度函数理论 (DFT) 的计算来确定全球最小结构.
* 分析旋转密度分布以了解二根特征.
* 分离能量的计算以评估稳定性.

主要成果:

* 一个平面星形的B3Li3星团与三个平面四坐标中心和一个罕见的旋转避免的西格玛-西格玛二基特征被确定.
* B3Li3星团表现出对解离的显著稳定性.
* 双根性质有利于形成平面五坐标中心的稳定中性和阴离子B3Li3H3集群.
*受保护的复合物 (B3Li3(Bz) 3,B3Li3H3(Bz) 3和B3Li3H3(Bz) 3+) 保持平面性,并表现出高的联体解离能.

结论:

* 发现的B3Li3星团代表了一类新的稳定,平面的化合物,具有独特的电子特性.
* 旋转避免的西格玛-西格玛二根性质是其稳定性和反应性的关键.
* 稳定的化物和配体复合物的形成表明在材料科学和实验化学中的潜在应用.

关键词:

(Boron) 是一种的物质.没有NICS,没有NICS.集群集群是一个集群集群.这是一个超协调的超协调.西格玛迪拉迪卡尔公司

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