Synthesis and DFT Calculation of a Four- coordinated Manganese Compound Mn_2(BPTC)

作     者：RONG Cheng LIU Jin-Ying LIN Jian-Di LI Qing-Lu 

作者机构：Department of Applied Chemistry Fujian Agriculture and Forestry University State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2015年第34卷第8期

页      面：1170-1178页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the Natural Science Foundation of Fujian Province(No.2014J01029) the National Natural Science Foundation of China(No.91122028) 

主　　题：four-coordinated manganese compound steric hindrance metal-organic 

摘      要：A new four-coordinated manganese compound Mn2（BPTC） （BPTC =- biphenyl- 2,4,4＇,6-tetracarboxylate） with flu topology net was synthesized under hydrothermal conditions. Single-crystal X-ray diffraction analysis confirms its crystal belongs to the monoclinic system, space group C2/c with a = 12.2092（11）, b = 14.6932（9）, c = 8.9998（10） A, t= 108.256（12）°, Z= 4, V= 1533.2（2） A3, Dc = 1.889 mg/m3,μ = 1.69, F（O00） = 864, the final R = 0.063 and wR = 0.201 for 1407 observed reflections （I 〉 20（/））. UV-Vis absorption spectrum shows the title compound has a strong absorption at 326 and 238 nm and the optical diffuse reflectance determination shows the band gap of the title compound is 3.15 eV. The theory calculation elucidated that the UV absorptions of the title compound mainly arise from the electron transition from bonding orbitals of BPTC4- ligand to the empty orbitals of BPTC4- and Mn（II） ions.