Citation: RONG Cheng, LIU Jin-Ying, LIN Jian-Di, LI Qing-Lu. Synthesis and DFT Calculation of a Four-coordinated Manganese Compound Mn₂(BPTC)[J]. Chinese Journal of Structural Chemistry, ;2015, 34(8): 1170-1178. doi: 10.14102/j.cnki.0254-5861.2011-0685 shu

Synthesis and DFT Calculation of a Four-coordinated Manganese Compound Mn₂(BPTC)

a.
a. Department of Applied Chemistry, Fujian Agriculture and Forestry University, Fuzhou 350002, China;
b.
b. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China

Received Date: 14 February 2015
Available Online: 3 April 2015
Fund Project: This project was supported by the Natural Science Foundation of Fujian Province (No. 2014J01029) (No. 2014J01029)the National Natural Science Foundation of China (No. 91122028) (No. 91122028)

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)Å, β=108.256(12)°, Z=4, V=1533.2(2)Å³, D_c=1.889 mg/m³, μ=1.69, F(000)=864, the final R=0.063 and wR=0.201 for 1407 observed reflections (I>2σ(I)). 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 BPTC^4- ligand to the empty orbitals of BPTC^4- and Mn(Ⅱ) ions.
- four-coordinated,
- manganese compound,
- steric hindrance,
- metal-organic framework,
- theory calculation
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