四配位
直接的
化学
结晶学
离解(化学)
星团(航天器)
平面度测试
硼
平面的
原子物理学
物理
物理化学
激发态
有机化学
计算机图形学(图像)
程序设计语言
计算机科学
单重态
作者
Namrata Gohain,Abhik Bordoloi,Amlan J. Kalita,Ankur Kanti Guha
标识
DOI:10.1002/cphc.202300101
摘要
Abstract We report a global planar star‐like cluster B 3 Li 3 featuring three planar tetracoordinate boron centres with a rare spin avoided σ‐σ diradical character. The cluster was found to be stable towards dissociation into different fragments. The spin density was found to be localized solely on the three boron atoms in the molecular plane. This spin avoided σ‐σ diradical character leads to the extension of the coordination number to yield a neutral B 3 Li 3 H 3 and a cationic B 3 Li 3 H 3 + cluster with three planar pentacoordinate boron centres in their global minimum structures. The planar geometry of the aninonic B 3 Li 3 H 3 − cluster is slightly higher in energy. The planar global clusters were found to maintain planarity in their ligand protected benzene bound complexes, B 3 Li 3 (Bz) 3 , B 3 Li 3 H 3 (Bz) 3 and B 3 Li 3 H 3 (Bz) 3 + with high ligand dissociation energies offering candidature for experimental detection.
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