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本文用EHMO法对[Fe_4X_4(SPh)_4]~(3-)和(Fe_4X_4(NO)_4](X=S、Se、Te)等六个类立方烷型簇合物的电子结构进行了计算,并分析讨论了桥基改变对这些类立方烷电子结构和成键特征的影响。结果表明,桥基S被Se、Te取代后前线区域分子轨道中桥基成份明显增大,能级普遍升高;Fe—X键强度减弱,Fe—Fe间作用稍有增强;能级间隔△E(LUMO—HOMO)则随端基配体类型的不同而增大或减少。
In this paper, the electronic structures of six quasi-cubic carbohydrate clusters [Fe_4X_4 (SPh) _4] ~ (3-) and (Fe_4X_4 (NO) _4] (X = S, Se, Te) were calculated by EHMO , And the influence of the bridge foundation on the electronic structure and bond formation of these kinds of cubic alkanes was analyzed and discussed.The results show that the bridging group elements in the molecular orbital of the frontier area after the substitution of Se and Te are obviously increased and the energy levels generally rise High; Fe-X bond strength decreased, the role of Fe-Fe slightly enhanced; energy level interval △ E (LUMO-HOMO) with the terminal ligand type of different increases and decreases.