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《Acta Chimica Sinica》 2016-04
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Theoretical Study on N-N Activation by Thiolate-bridged Dinuclear Dinitrogen Transition-metal Complexes

Zhang,Yiwei;Ma,Xuelu;Zhang,Xin;Lei,Ming;State Key Laboratory of Chemical Resource Engineering, College of Science, Beijing University of Chemical Technology;  
90 kinds of dinitrogen binuclear transition-metal complexes at singlet and triplet states in Group 4~10 from Period 4 to 6 based on the biomimetic dinitrogen fixation species were studied using DFT method, [Cp*Fe(μ-η~2:η~2-bdt)-(μ-η~1:η~1-Me N=NMe)Fe Cp*] and [Cp*Fe(μ-SEt)2(μ-η~1:η~1-Me N=NMe)Fe Cp*], in order to investigate the transition-metal effect in N—N activation. The calculated results indicate that N—N bond activation is strongly related to the period of transition metal. N—N activation by transition metals in Period 6 is stronger than those in Period 5 and Period 4. For transition metals in the same period, N—N activation ability decreases from Group 4 to Group 10. The odd-even electron number of transition metal center also shows certain influence on the N—N activation. In addition, side-on coordination mode is more favorable than end-on mode for thiolate-bridged dinuclear transition-metal complexes on N—N bond activation. The type of ligands(BDT ligand or ethyl ligand) in this system has little impact on N—N activation.
【Fund】: 国家自然科学基金(No.21373023);; 北京化工大学学科建设项目基金(No.XK1527)资助项目;; “NSFC-广东联合基金(第二期)超级计算科学应用研究专项资助和国家超级计算广州中心支持”资助~~
【CateGory Index】: O641.4
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