钚
硼
氧化态
化学
结晶学
群(周期表)
共价键
配体(生物化学)
金属
材料科学
放射化学
有机化学
生物化学
受体
作者
Shu‐Xian Hu,Peng Zhang,Cao Ling-zhi,Wenli Zou,Ping Zhang
标识
DOI:10.1021/acs.jpca.2c08132
摘要
The bonding situation and the oxidation state of plutonium in heterodinuclear plutonium boron group carbonyl compounds XPu(CO)n (X = B, Al, Ga; n = 2 to 4) were investigated by systematically searching their ground-state geometrical structures and by analyzing their electronic structures. We found that the series of XPu(CO)n compounds show various interesting structures with an increment in n as well as a changeover from X = B to Ga. The first ethylene dione (OCCO) compounds of plutonium are found in AlPu(CO)n (n = 2, 3). A direct Ga-Pu single bond is first predicted in the series of GaPu(CO)n, where the bonding pattern represents a class of the Pu → CO π back-bonding system. There is a trend where the Pu-Ga bonding decreases and the Pu-C(O) covalency increases as the Ga oxidation state increases from Ga(0) to Ga(I). Our finding extends the metal → CO covalence back-bonding concept to plutonium systems and also enriches plutonium-containing bonding chemistry.
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