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用密度泛函理论在B3LYP/LANL2DZ基组水平上自由优化(η~x-C_6H_6)Mo(CO)_n(x=1-6;n=1-5)复合物体系的可能构型及计算相互作用能,探索不同羰基数对复合物稳定性、苯和羰基钼相互作用的影响,并分析苯和羰基钼相互作用的NBO。结论(1)苯以η~6与Mo(CO)_n(n=1-3)配位形成的复合物比较稳定,但η~6配位复合物CO的个数越多,则越不稳定;(2)复合物1、2、3和10中,Mo(CO)_n与苯的相互作用拉动电荷由苯的π键电子向Mo(CO)_n的σ_(Mo-CO)~*键转移,而在复合物7中,苯的π键电子向Mo(CO)_n中Mo的孤对电子轨道d转移。
THE OPTIMIZATION OF THE POSSIBLE CONFIGURATIONS AND CALCULATIONS OF (η ~ x-C_6H_6) Mo (CO) _n (x = 1-6; n = 1-5) COMPOSITE SYSTEMS AT THE B3LYP / LANL2DZ BASIC GROUP LEVEL BY DENSITY FUNCTIONAL THEORY The effects of different carbonyl numbers on the stability of the complex and the interaction between benzene and carbonyl molybdenum were explored. The interaction between benzene and carbonyl molybdenum was also investigated. CONCLUSIONS (1) The benzene complex formed by the coordination of η ~ 6 with Mo (CO) _n (n = 1-3) is relatively stable, but the more the number of CO of η ~ 6 complex is, the more unstable it is ; (2) In the complexes 1, 2, 3 and 10, the interaction of Mo (CO) _n with benzene pulls charge transfer from the π bond electron of benzene to the σ_ (Mo-CO) In complex 7, the benzene π bond electrons migrate to the lone pair orbit d of Mo in Mo (CO) _n.