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Synthesis, Crystal Structure and Theoretical Calculation of a Novel 2D Network of Manganese(Ⅱ) Complex

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【作者】 李秀颖； 尹天琪； 王春月； 张静； 王月； 高林； 胡波； 刘博； 姜维； 车广波；

【Author】 LI Xiu-Ying;YIN Tian-Qi;WANG Chun-Yue;ZHANG Jing;WANG Yue;GAO Lin;HU Bo;LIU Bo;JIANG Wei;CHE Guang-Bo;Key Laboratory of Preparation and Applications of Environmental Friendly Material(Jilin Normal University)s , Ministry of Education;College of Chemistry, Jilin Normal University;Key Laboratory of Preparation and Applications of Environmental Friendly Materials(Jilin Normal University) , Ministry of Education;College of Environmental Engineering, Jilin Normal University;

【通讯作者】 高林;车广波;

【机构】 Key Laboratory of Preparation and Applications of Environmental Friendly Material(Jilin Normal University)s , Ministry of Education； College of Chemistry, Jilin Normal University； Key Laboratory of Preparation and Applications of Environmental Friendly Materials(Jilin Normal University) , Ministry of Education； College of Environmental Engineering, Jilin Normal University；

【摘要】 A novel complex, [Mn（2-NCP）（H2BTC）（H2O）]n（1, 1,3,5-H3BTC = 1,3,5-benzenetricarboxylic acid, 2-HNCP = 2-（2-carboxyphenyl）-1 H-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 Schl?fli symbol of（63）. The adjacent 2 D layers are further stacked via strong hydrogen-bonding interactions, giving a 3 D supramolecular framework. In addition, the structure of complex 1 was calculated by the B3LYP/LANL2 DZ method by Gaussian program. The results from natural bond orbital（NBO） analysis shows obvious covalent interaction between the coordinated atoms and Mn（Ⅱ） ion.

【Abstract】 A novel complex, [Mn（2-NCP）（H2BTC）（H2O）]n（1, 1,3,5-H3BTC = 1,3,5-benzenetricarboxylic acid, 2-HNCP = 2-（2-carboxyphenyl）-1 H-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 Schl?fli symbol of（63）. The adjacent 2 D layers are further stacked via strong hydrogen-bonding interactions, giving a 3 D supramolecular framework. In addition, the structure of complex 1 was calculated by the B3LYP/LANL2 DZ method by Gaussian program. The results from natural bond orbital（NBO） analysis shows obvious covalent interaction between the coordinated atoms and Mn（Ⅱ） ion.

【关键词】 manganese(Ⅱ) complex； hydrothermal synthesis； crystal structure； theoretical calculation；
【Key words】 manganese(Ⅱ) complex； hydrothermal synthesis； crystal structure； theoretical calculation；
【基金】 supported by the National Natural Science Foundation of China(No.21576112);the Project of Department of Science&Technology of Jilin Province(No.20180623042TC);Natural Science Foundation Project of Jilin Province(No.20170520143JH);the China Postdoctoral Science Foundation(No.2017M611732);the Science and Technology Research Projects of the Education Department of Jilin Province(No.JJKH20180791KJ);the Science and Technology Development Plan of Siping City(2017056)
  • 【文献出处】 Chinese Journal of Structural Chemistry ,结构化学(英文版) , 编辑部邮箱 ,2019年12期
  • 【分类号】O641.4
  • 【被引频次】3
  • 【下载频次】26
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