US EPA

6955486 

Journal Article 

A New Mn(II) Complex Assembled by 2,5-Dihydroxy-1,4-benzenedicarboxylic Acid and 2,2 '-Bipyridine: Synthesis, Structure and Theoretical Calculation 

Yu Jiao-Jiao; Li Xiu-Mei; Liu Bo; Zhou Shi 

2020 

Yes 

Chinese Journal of Structural Chemistry
ISSN: 0254-5861 

39 

4 

765-771 

English 

10.14102/j.cnki.0254-5861.2011-2489 

WOS:000551276400018 

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85085502549&doi=10.14102%2fj.cnki.0254-5861.2011-2489&partnerID=40&md5=9d9290a322af15e6efed47958a49138b
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A new complex [Mn(DHTA)(bipy)0.5]n (1, H2DHTA = 2,5-dihydroxy-1,4-benzene-dicarboxylic acid, bipy = 2,2΄-bipyridine) was hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, single-crystal and power X-ray diffraction. It belongs to monoclinic system, C2/c space group with a = 12.874(13), b = 11.302(12), c = 17.352(18) Å, β = 101.574(15)°, V = 2474(4) Å3 and Z = 4. It displays a one-dimensional zigzag chain-like structure, which was further extended into a three-dimensional supramolecular structure by hydrogen bonds and π-π interactions. Moreover, we analyzed Natural Bond Orbital (NBO) of 1 in using the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Mn(II) ion. © 2020 Fujian Institute of Research of the Structure of Matter. All rights reserved. 

hydrothermal synthesis; crystal structure; Mn(II) complex; 2,5-dihydroxy-1,4-benzene-dicarboxylic acid; natural bond orbital