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采用两种密度泛函方法对中性单核Ru(CO)n(n=5,4,3)和双核Ru2(CO)n(n=9,8)化合物进行理论计算,优化出16个稳定异构体.研究发现,和Os(CO)5类似,Ru(CO)5存在两个能量接近的最低异构体.Ru(CO)4的能量最低异构体为C2v对称性的单态构型.Ru(CO)3能量最低异构体为Cs对称性的单态构型.Ru2(CO)9的两个能量接近的最低异构体分别含有单个桥羰基和3个桥羰基.双核不饱和Ru2(CO)8的能量最低异构体为含有两个桥羰基的单态C2构型.通过比较M2(CO)n(M=Fe,Ru,Os;n=9,8)的能量最低构型,发现Fe和Ru倾向于形成含有多个桥配位羰基的构型,而Os则更倾向于形成不含桥配位羰基的构型.对离解能的研究表明,和失去一个羰基生成Ru2(CO)8相比,Ru2(CO)9更容易离解为Ru(CO)5和Ru(CO)4.
Two kinds of density functional methods were used to calculate the theoretical calculations of neutral mononuclear Ru (CO) n (n = 5,4,3) and binuclear Ru2 (CO) n (n = 9,8) It is found that Ru (CO) 5 has two lowest energy isomers similar to Os (CO) 5, and the lowest energy isomer of Ru (CO) 4 is C2v symmetry The lowest energy isomer of Ru (CO) 3 is the singlet configuration of Cs symmetry.The lowest energy isomer of the two energy close to Ru2 (CO) 9 contains a single bridging carbonyl and three bridging carbonyl respectively. The lowest energy isomer of saturated Ru2 (CO) 8 is a singlet C2 structure containing two bridge carbonyls.The energy of M2 (CO) n (M = Fe, Ru, Os; n = 9,8) Structure and found that Fe and Ru tend to form a configuration containing a plurality of bridged carbonyl groups, while Os is more inclined to form a bridge without carbonyl carbonyl configuration. Studies on dissociation energy show that the loss of a carbonyl group Ru2 (CO) 9 is more easily dissociated into Ru (CO) 5 and Ru (CO) 4 than Ru2 (CO) 8.