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用密度泛函理论在B3LYP/LANL2DZ基组水平上计算(η~x-C_6H_6)Mo(CO)_n(x=1-6;n=1-5)的可能构型的自由优化及相互作用能,研究不同羰基数对复合物稳定性、苯和羰基钼相互作用的影响,并NBO分析苯和羰基钼的相互作用。结论(1)苯以η~6与Mo(CO)_n(n=1-5)配位所形成的复合物很稳定,且η~6配位的复合物CO个数越多,越不稳定:(2)单态复合物相互作用,主要表现为苯C-C键的π电子转移到Mo-CO键的σ反键轨道;而三重态复合物中,(η~6-C_6H_6)M0(CO)_2相互作用,为苯C-C键的α自旋π电子转移到Mo-CO键的σ反键轨道,而(η~2-C_6H_6)Mo(CO)_4相互作用为苯C-C键的β自旋π电子转移到Mo的孤对电子反键轨道。
THE FREE OPTIMIZATION AND INTERACTION OF POSSIBLE CONFIGURATION FOR (η ~ x-C_6H_6) Mo (CO) _n (x = 1-6; n = 1-5) ON THE B3LYP / LANL2DZ BASIC GROUP LEVEL BY DFT The effects of different carbonyl numbers on the stability of the complex and the interaction between benzene and carbonyl molybdenum were studied. The interaction between benzene and carbonyl molybdenum was also analyzed by NBO. CONCLUSIONS (1) The complexes formed by the coordination of η ~ 6 and Mo (CO) _n (n = 1-5) with benzene are stable and the more the number of CO with η ~ 6 complexes is, the more unstable it is : (2) The monomorphic complex interaction is mainly characterized by the π electron transfer of the benzene CC bond to the σ antibonding orbital of the Mo-CO bond. In the triplet complex, (η ~ 6-C_6H_6) M0 (CO) _2 interaction is the transfer of the α-spin π electrons of benzene CC bonds to the σ anti-bond orbital of Mo-CO bonds, while the interaction of (η ~ 2-C_6H_6) Mo (CO) Electron transfer to Mo’s lone pair electronic anti-orbit.