Citation: LI Xiu-Mei, SUN Ming, PAN Ya-Ru, JI Jian-Ye. Synthesis, Crystal Structure and Theoretical Calculations of a New Co(II) Coordination Polymer Based on 5-Nitroisophthalic Acid and Bis(imidazol) Ligands[J]. Chinese Journal of Structural Chemistry, ;2016, 35(2): 298-306. doi: 10.14102/j.cnki.0254-5861.2011-0854 shu

Synthesis, Crystal Structure and Theoretical Calculations of a New Co(II) Coordination Polymer Based on 5-Nitroisophthalic Acid and Bis(imidazol) Ligands

1.
a Faculty of Chemistry, Tonghua Normal University, Tonghua 134002, China;
2.
b College of Plant Science, Jilin Agriculture Science and Technology College, Jilin 132101, China

Received Date: 17 June 2015
Available Online: 27 August 2015
Fund Project: the Science and Technology Research Projects of the Education Office of Jilin Province (No. 2013. 384) (201205080)

A new complex [Co(NIPH)(mbix)]_n(1, H₂NIPH = 5-nitroisophthalic acid, mbix = 1,3-bis(imidazol-1-ylmethyl)benzene) has been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, UV spectrum, TG and single-crystal X-ray diffraction. Pink crystals crystallize in the triclinic system, space group P1 with a = 8.3797(8), b = 10.2522(10), c = 13.4244(13) Å, α = 94.820(2), β = 108.105(2), γ = 104.816(2)°, V = 1042.84(17) Å³, C₂₂H₁₇CoN₅O₆, M_r = 506.34, D_c = 1.613 g/cm³, F(000) = 518, Z = 2, μ(MoKα) = 0.876 mm^-1, the final R = 0.0505 and wR = 0.1254 for 3267 observed reflections (I > 2s(I)). The structure of 1 exhibits a two-dimensional network structure and is extended into a three-dimensional supramolecule through hydrogen bonds and π-π interactions. In addition, Natural Bond Orbital (NBO) analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed obvious covalent interactions between the coordinated atoms and Co(II) ion.
- hydrothermal synthesis,
- crystal structure,
- cobalt complex,
- natural bond orbital
1. [1]
  (1) Hagrman, P. J.; Hagrman, D.; Zubieta, J. Organic-inorganic hybrid materials: from “simple” coordination polymers to organodiamine-templated molybdenum oxides. Angew. Chem., Int. Ed. 1999, 38, 2638-2684.
2. [2]
  (2) Blake, A. J.; Champness, N. R.; Hubberstey, P.; Hubberstey, P.; Li, W. S.; Withersby, M. A.; Schröder, M. Inorganic crystal engineering using self-assembly of tailored building-blocks. Coord. Chem. Rev. 1999, 183, 117-138.
3. [3]
  (3) Moulton, B.; Zaworotko, M. J. From molecules to crystal engineering: supramolecular isomerism and polymorphism in network solids. Chem. Rev. 2001, 101, 1629-1658.
4. [4]
  (4) Rao, C. N. R.; Natarajan, S.; Vaidhyanathan, R. Metal carboxylates with open architectures. Angew. Chem. Int. Ed. 2004, 43, 1466-1496.
5. [5]
  (5) Kitagawa, S.; Kitaura, R.; Noro, S. I. Functional porous coordination polymers. Angew. Chem. Int. Ed. 2004, 43, 2334-2375.
6. [6]
  (6) (a) Chen, B. L.; Ockwig, N. W.; Fronczek, F. R.; Contreras, D. S.; Yaghi, O. M. Transformation of a metal-organic framework from the NbO to PtS net. Inorg. Chem. 2005, 44, 181-183.
7. [7]
  (b) Yang, S.; Lin, X.; Blake, A. J.; Thomas, K. M.; Hubberstey, P.; Champness, N. R.; Schröder, M. Enhancement of H₂ adsorption in Li+-exchanged coordination framework materials. Chem. Commun. 2008, 6108-6110.
8. [8]
  (c) Choi, H. S.; Suh, M. P. Highly selective CO₂ capture in flexible 3D coordination polymer networks. Angew. Chem. Int. Ed. 2009, 48, 6865-6869.
9. [9]
  (d) Chen, B. L.; Ockwig, N. W.; Millward, A. R.; Contreras, D. S.; Yaghi, O. M. High H₂ adsorption in a microporous metal-organic framework with open metal sites. Angew. Chem. Int. Ed. 2005, 44, 4745-4749.
10. [10]
  (e) Liu, J. L.; Lin, W. Q.; Chen, Y. C.; Leng, J. D.; Guo, F. S.; Tong, M. L. Symmetry-related [Ln^III₆Mn^III₁₂] clusters toward single-molecule magnets and cryogenic magnetic refrigerants. Inorg. Chem. 2013, 52, 457-463.
11. [11]
  (7) (a) Bao, X.; Guo, P. H.; Liu, W.; Tucek, J.; Zhang, W. X.; Leng, J. D.; Chen, X. M.; Gural'skiy, I.; Salmon, L.; Bousseksou, A.; Tong, M. L. Remarkably high-temperature spin transition exhibited by new 2D metal-organic frameworks. Chem. Sci. 2012, 3, 1629-1633.
12. [12]
  (b) Du, M.; Li, C. P. ; Liu, C. S.; Fang, S. M. Design and construction of coordination polymers with mixed-ligand synthetic strategy. Coord. Chem. Rev. 2013, 257, 1282-1305.
13. [13]
  (c) Wang, S. N.; Peng, Y. Q.; Wei, X. L.; Zhang, Q. F.; Wang, D. Q.; Dou, J. M.; Li, D. C.; Bai, J. F. Temperature-dependent supramolecular isomerism in three zinc coordination polymers with pamoic acid and 1,4-bis(imidazol-1-ylmethyl)-benzene. CrystEngComm. 2011, 13, 5313-5316.
14. [14]
  (d) Fan, L. M.; Zhang, X. T.; Li, D. C.; Sun, D.; Zhang, W.; Dou, J. M. Supramolecular isomeric flat and wavy honeycomb networks: additive agent effect on the ligand linkages. CrystEngComm. 2013, 15, 349-355.
15. [15]
  (e) Liu, T.; Wang, S.; Lu, J.; Dou, J. M.; Niu, M. J.; Li, D. C.; Bai, J. F. Positional isomeric and substituent effect on the assemblies of a series of d¹⁰coordination polymers based upon unsymmetric tricarboxylate acids and nitrogen-containing ligands. CrystEngComm. 2013, 15, 5476-5489.
16. [16]
  (8) (a) Sun, D.; Li, Y. H.; Hao, H. J.; Liu, F. J.; Wen, Y. M.; Huang, R. B.; Zheng, L. S. Solvent-controlled rare case of a triple helical molecular braid assembled from proton-transferred sebacic acid. Cryst. Growth Des. 2011, 11, 3323-3327.
17. [17]
  (b) Li, X. J.; Jiang, F. L.; Wu, M. Y.; Zhang, S. Q.; Zhou, Y. F.; Hong, M. C. Self-assembly of discrete M₆L₈ coordination cages based on a conformationally flexible tripodal phosphoric triamide ligand. Inorg. Chem. 2012, 51, 4116-4122.
18. [18]
  (c) Li, C. P.; Du, M. Role of solvents in coordination supramolecular systems. Chem. Commun. 2011, 47, 5958-5972.
19. [19]
  (d) Li, D. S.; Zhang, P.; Zhao, J.; Fang, Z. F.; Du. M.; Zou, K.; Mu, Y. Q. Two unique entangling Cd^II-coordination frameworks constructed by square Cd₄-building blocks and auxiliary N,N'-donor ligands. Cryst. Growth Des. 2012, 12, 1697-1702.
20. [20]
  (9) (a) Suh, M.; Cheon, Y.; Lee, E. Syntheses and functions of porous metallosupramolecular networks. Coord. Chem. Rev. 2008, 252, 1007-1026.
21. [21]
  (b) Cui, Y. J.; Yue, Y. F.; Qian, G. D.; Chen, B. L. Luminescent functional metal-organic frameworks. Chem. Rev. 2012, 112, 1126-1162.
22. [22]
  (c) Silva, C. G.; Corma, A.; Garcia, H. Metal-organic frameworks as semiconductors. J. Mater. Chem. 2010, 20, 3141-3153.
23. [23]
  (10) (a) Thirumurugan, A.; Natarajan, S. Hydrothermal synthesis, structure and luminescent properties of one-dimensional lanthanide benzenedicarboxylates, [M(NO₃)M₂(C₁₂H₈N₂)₂][(C₈H₄O₄)₄]·H₂O, (M = La, Pr), possessing infinite M-O-M linkages. J. Mater. Chem. 2005, 15, 4588-4594.
24. [24]
  (b) Sun, L. B.; Li, Y.; Liang, Z. Q.; Yu, J. H.; Xu, R. R. Structures and properties of lanthanide metal-organic frameworks based on a 1,2,3-triazole- containing tetracarboxylate ligand. Dalton Trans. 2012, 41, 12790-12796.
25. [25]
  (c) Liu, G.; Li, H. Auxiliary ligand-controlled supramolecular assembly of three Cd(II) coordination polymers based on a (E)-3-(quinolin-4-yl) acrylic acid: syntheses, structures and photoluminescent properties. CrystEngComm. 2013, 15, 6870-6878.
26. [26]
  (d) Wang, J. J.; Wang, T. T.; Tang, L.; Hou, X. Y.; Gao, L. J.; Fu, F.; Zhang, M. L. Syntheses, crystal structures, and photoluminescent properties of two new Cd(II) coordination polymers based on biphenyl-2,2',4,4'-tetracarboxylate and dipyridyl-containing ligands. J. Coord. Chem. 2013, 66, 3979-3988.
27. [27]
  (11) (a) Li, X. M.; Niu, Y. L. Hydrothermal synthesis and crystal structure of one-dimensional coordination polymer [Ni₃(H₂btec)_1.5(OH)₃(2,2'-bipy)₃]_n. Chemical Research and Application 2006, 18, 1071-1076.
28. [28]
  (b) Li, X. M.; Dong, Y. H.; Wang, Q. W.; Cui, Y. C.; Liu, B. Hydrothermal synthesis and crystal structure of a new zero-dimensional complex: [Zn(H₂BPTC)(phen)₂]_n·3nH₂O. Chin. J. Struct. Chem. 2007, 26, 1495-1498.
29. [29]
  (c) Li, X. M.; Wang, Q. W.; Liu, B.; Wang, Z. T. Hydrothermal synthesis and crystal structure of a Mn(II) coordination polymer assembled by 5-nitroisophthalic acid and 1,10-phenanthroline. Chin. J. Inorg. Chem. 2011, 27, 1207-1211.
30. [30]
  (d) Lan, Y. Q.; Li, S. L.; Wu, X. M.; Xu, Y. H.; Li, L.; Su, Z. M.; Fu, Q. d¹⁰-Metal coordination polymers based on analogue di(pyridyl)imidazole derivatives and 4,4'-oxydibenzoic acid: influence of flexible and angular characters of neutral ligands on structural diversity. Dalton Trans. 2008, 48, 6796-6807.
31. [31]
  (12) (a) Li, X. M.; Ji, J. Y.; Niu, Y. L.; Wang, Z. T. Hydrothermal synthesis and crystal structure of nickel(II) coordination polymer assembled by 5-nitroisophthalic acid and 1,4-bis(imidazol-1-ylmethyl)-benzene ligands. Chin. J. Inorg. Chem. 2013, 29, 165-169.
32. [32]
  (b) Zhan, P. Y.; Ji, J. Y.; Niu, Y. L.; Wang, Z. T.; Li, X. M. Synthesis, crystal structure and fluorescent property of a 2D network Zn(II) coordination polymer based on oxalic acid and bis(imidazol) ligand. Chin. J. Inorg. Chem. 2013, 29, 424-428.
33. [33]
  (c) Li, X. M.; Ji, J. Y.; Niu, Y. L.; Wang, Q. W.; Wang, Z. T. Hydrothermal synthesis and crystal structure of a 2D network Mn(II) coordination polymer based on oxalic acid and bis(imidazol) ligands. Chin. J. Inorg. Chem. 2013, 29, 1302-1306.
34. [34]
  (d) Liu, B.; Guo, J.; Zhou, S.; Wang, Q. W.; Li, X. M.; Li, C. B. Synthesis and crystal structure of a two-dimensional coordination polymer constructed by thiophene-2,5-dicarboxylic acid and 1,4-bis(imidazol-1-yl)-butane. Chin. J. Struct. Chem. 2013, 32, 199-204.
35. [35]
  (e) Li, X. M.; Ji, J. Y.; Niu, Y. L.; Wang, Z. T. A new two-dimensional Mn(II) coordination polymer based on oxalic acid and 1,4-bis(imidazol-1-ylmethyl)-benzene. Synthesis and Reactivity in Inorganic, Metal-organic, and Nano-metal Chemistry 2014, 44, 891-894.
36. [36]
  (f) Hu, Z. Z.; Zhao, J.; Ke, X. J.; Li, C.; Li, D. S. A Novel 3D (3,5,5)-Connected H-bonding Architecture Based on 2D Coordination Polymer [Cd(nip)(bix)_0.5H₂O]_n_.Chinese. J. Inorg. Chem., 2011, 27, 184-188.
37. [37]
  (13) Sheldrick, G. M. SHELXS 97, Program for the Solution of Crystal Structure. University of Göttingen, Germany 1997.
38. [38]
  (14) Sheldrick, G. M. SHELXL 97, Program for the Refinement of Crystal Structure. University of Göttingen, Germany 1997.
39. [39]
  (15) Devereux, M.; Shea, D. O.; Kellett, A.; McCann, M.; Walsh, M.; Egan, D.; Deegan, C.; Kędziora, K.; Rosair, G.; Müller-Bunz, H. Synthesis, X-ray crystal structures and biomimetic and anticancer activities of novel copper(II)benzoate complexes incorporating 2-(4'-thiazolyl)benzimidazole (thiabendazole), 2-(2-pyridyl)benzimidazole and 1,10-phenanthroline as chelating nitrogen donor ligands. Inorg. Biochem. 2007, 101, 881-892.
40. [40]
  (16) Bellamy, L. J. The Infrared Spectra of Complex Molecules, Wiley, New York 1958.
41. [41]
  (17) Gilbert, A.; Baggott, J. Essentials of Molecular Photochemistry, CRC Press, Boca Raton, FL 1991.
42. [42]
  (18) Han, Z. B.; He, Y. K.; Ge, C. H.; Ribas, J.; Xu, L. Hydrothermal syntheses, crystal structures and magnetic properties of two copper(II) complexes involved in situ ligand synthesis. Dalton Trans. 2007, 3020-3024.
43. [43]
  (19) Mohamed, G. G.; El-Gamel, N. E. A. Synthesis, investigation and spectroscopic characterization of piroxicam ternary complexes of Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with glycine and dl-phenylalanine. Spectrochim. Acta, Part A 2004, 60, 3141-3154.
44. [44]
  (20) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. A. Gaussian 09, Gaussian Inc., Wallingford 2009.
45. [45]
  (21) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules. Oxford University Press, Oxford 1989.
46. [46]
  (22) (a) Ernzerhof, M.; Scuseria, G. E. Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional. J. Chem. Phys. 1999, 110, 5029-5036.
47. [47]
  (b) Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. J. Chem. Phys. 1999, 110, 6158-6170.
48. [48]
  (23) Dunning, T. H.; Hay, Jr. P. J. Modern Theoretical Chemistry. Plenum, New York 1976, 3, 1-28.
49. [49]
  (24) Wang, L.; Zhao, J.; Ni, L.; Yao, J. Synthesis, structure, fluorescence properties, and natural bond orbital(NBO) analysis of two metal [Eu^III, Co^II] coordination polymers containing 1,3-benzenedicarboxylate and 2-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline ligands. Journal of Inorganic and General Chemistry 2012, 638, 224-230.
50. [50]
  (25) Li, Z. P.; Xing, Y. H.; Zhang, Y. H. Synthesis, structure and quantum chemistry calculation of scorpionate oxovanadium complexes with benzoate
51. [51]
  Acta Phys. Chim. Sin. 2009, 25, 741-746.
1. [1]
  Zhengzheng LIU , Pengyun ZHANG , Chengri WANG , Shengli HUANG , Guoyu YANG . Synthesis, structure, and electrochemical properties of a sandwich-type {Co₆}-cluster-added germanotungstate. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1173-1179. doi: 10.11862/CJIC.20240039
2. [2]
  Lu LIU , Huijie WANG , Haitong WANG , Ying LI . Crystal structure of a two-dimensional Cd(Ⅱ) complex and its fluorescence recognition of p-nitrophenol, tetracycline, 2, 6-dichloro-4-nitroaniline. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1180-1188. doi: 10.11862/CJIC.20230489
3. [3]
  Chao LIU , Jiang WU , Zhaolei JIN . Synthesis, crystal structures, and antibacterial activities of two zinc(Ⅱ) complexes bearing 5-phenyl-1H-pyrazole group. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1986-1994. doi: 10.11862/CJIC.20240153
4. [4]
  Xiaoxia WANG , Ya'nan GUO , Feng SU , Chun HAN , Long SUN . Synthesis, structure, and electrocatalytic oxygen reduction reaction properties of metal antimony-based chalcogenide clusters. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1201-1208. doi: 10.11862/CJIC.20230478
5. [5]
  Kaimin WANG , Xiong GU , Na DENG , Hongmei YU , Yanqin YE , Yulu MA . Synthesis, structure, fluorescence properties, and Hirshfeld surface analysis of three Zn(Ⅱ)/Cu(Ⅱ) complexes based on 5-(dimethylamino) isophthalic acid. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1397-1408. doi: 10.11862/CJIC.20240009
6. [6]
  Ruikui YAN , Xiaoli CHEN , Miao CAI , Jing REN , Huali CUI , Hua YANG , Jijiang WANG . Design, synthesis, and fluorescence sensing performance of highly sensitive and multi-response lanthanide metal-organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 834-848. doi: 10.11862/CJIC.20230301
7. [7]
  Xiumei LI , Yanju HUANG , Bo LIU , Yaru PAN . Syntheses, crystal structures, and quantum chemistry calculation of two Ni(Ⅱ) coordination polymers. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 2031-2039. doi: 10.11862/CJIC.20240109
8. [8]
  Huan ZHANG , Jijiang WANG , Guang FAN , Long TANG , Erlin YUE , Chao BAI , Xiao WANG , Yuqi ZHANG . A highly stable cadmium(Ⅱ) metal-organic framework for detecting tetracycline and p-nitrophenol. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 646-654. doi: 10.11862/CJIC.20230291
9. [9]
  Meirong HAN , Xiaoyang WEI , Sisi FENG , Yuting BAI . A zinc-based metal-organic framework for fluorescence detection of trace Cu²⁺. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1603-1614. doi: 10.11862/CJIC.20240150
10. [10]
  Shuyan ZHAO . Field-induced Co^Ⅱ single-ion magnet with pentagonal bipyramidal configuration. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1583-1591. doi: 10.11862/CJIC.20240231
11. [11]
  Yuanjin Chen , Xianghui Shi , Dajiang Huang , Junnian Wei , Zhenfeng Xi . Synthesis and reactivity of cobalt dinitrogen complex supported by nonsymmetrical pincer ligand. Chinese Chemical Letters, 2024, 35(7): 109292-. doi: 10.1016/j.cclet.2023.109292
12. [12]
  Peng Meng , Qian-Cheng Luo , Aidan Brock , Xiaodong Wang , Mahboobeh Shahbazi , Aaron Micallef , John McMurtrie , Dongchen Qi , Yan-Zhen Zheng , Jingsan Xu . Molar ratio induced crystal transformation from coordination complex to coordination polymers. Chinese Chemical Letters, 2024, 35(4): 108542-. doi: 10.1016/j.cclet.2023.108542
13. [13]
  Xiaowei TANG , Shiquan XIAO , Jingwen SUN , Yu ZHU , Xiaoting CHEN , Haiyan ZHANG . A zinc complex for the detection of anthrax biomarker. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1850-1860. doi: 10.11862/CJIC.20240173
14. [14]
  Chao Ma , Cong Lin , Jian Li . MicroED as a powerful technique for the structure determination of complex porous materials. Chinese Journal of Structural Chemistry, 2024, 43(3): 100209-100209. doi: 10.1016/j.cjsc.2023.100209
15. [15]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
16. [16]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
17. [17]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
18. [18]
  Xinting XIONG , Zhiqiang XIONG , Panlei XIAO , Xuliang NIE , Xiuying SONG , Xiuguang YI . Synthesis, crystal structures, Hirshfeld surface analysis, and antifungal activity of two complexes Na(Ⅰ)/Cd(Ⅱ) assembled by 5-bromo-2-hydroxybenzoic acid ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1661-1670. doi: 10.11862/CJIC.20240145
19. [19]
  Weizhong LING , Xiangyun CHEN , Wenjing LIU , Yingkai HUANG , Yu LI . Syntheses, crystal structures, and catalytic properties of three zinc(Ⅱ), cobalt(Ⅱ) and nickel(Ⅱ) coordination polymers constructed from 5-(4-carboxyphenoxy)nicotinic acid. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1803-1810. doi: 10.11862/CJIC.20240068
20. [20]
  Peng Chen , Lijuan Liang , Yufei Zhu , Zhimin Xing , Zhenhua Jia , Teck-Peng Loh . Strategies for constructing seven-membered rings: Applications in natural product synthesis. Chinese Chemical Letters, 2024, 35(6): 109229-. doi: 10.1016/j.cclet.2023.109229

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(731)
HTML views(6)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142