Citation: Zhang Yiwe, Ma Xuelu, Zhang Xin, Lei Ming. Theoretical Study on N-N Activation by Thiolate-bridged Dinuclear Dinitrogen Transition-metal Complexes[J]. Acta Chimica Sinica, ;2016, 74(4): 340-350. doi: 10.6023/A15120781 shu

Theoretical Study on N-N Activation by Thiolate-bridged Dinuclear Dinitrogen Transition-metal Complexes

1.
State Key Laboratory of Chemical Resource Engineering, College of Science, Beijing University of Chemical Technology, Beijing 100029, China

Corresponding author: Zhang Xin, Lei Ming,
Received Date: 16 December 2015

Fund Project: 项目受国家自然科学基金(No. 21373023) (No. 21373023)北京化工大学学科建设项目基金(No. XK1527)资助项目以及"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. (No. XK1527)资助项目以及"NSFC-广东联合基金(第二期)

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-η²:η²-bdt)- (μ-η¹:η¹-MeN＝NMe)FeCp*] and [Cp*Fe(μ-SEt)₂(μ-η¹:η¹-MeN＝NMe)FeCp*], 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.
- transition-metal complexes,
- N-N activation,
- metal effect,
- thiolate-bridged ligand,
- coordination modes
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