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5931990 
Journal Article 
Synthesis, Crystal Structure and Theoretical Calculation of a Novel 2D Network of Manganese(II) Complex 
Li Xiu-Ying; Yin Tian-Qi; Wang Chun-Yue; Zhang Jing; Wang Yue; Gao Lin; Hu Bo; Liu Bo; Jiang Wei; Che Guang-Bo 
2019 
Yes 
Chinese Journal of Structural Chemistry
ISSN: 0254-5861 
38 
12 
2113-2120 
WOS:000502704600016 
A novel complex, [Mn(2-NCP)(H2BTC)(H2O)](n) (1, 1,3,5-H3BTC = 1,3,5-benzenetricarboxylic acid, 2-HNCP = 2-(2-carboxyphenyl)-1H-imidazo(4,5-f)-(1,10)phenanthroline), was hydrothermally synthesized and structurally characterized by elemental analysis, IR, XRD and single-crystal X-ray diffraction. Structural analyses reveal that complex 1 exhibits a (6, 6)-connected topology network with a Schlafli symbol of (6(3)). The adjacent 2D layers are further stacked via strong hydrogen-bonding interactions, giving a 3D supramolecular framework. In addition, the structure of complex 1 was calculated by the B3LYP/LANL2DZ method by Gaussian program. The results from natural bond orbital (NBO) analysis shows obvious covalent interaction between the coordinated atoms and Mn(II) ion. 
manganese(II) complex; hydrothermal synthesis; crystal structure; theoretical