Citation: WANG Jun-Mei, LI Bing, SUN Lin, LI Ting, ZHOU Hui-Liang, REN Jian-Lin, HU Qi-Lin. Synthesis, Structure, Thermostability and DFT Calculations of a Cobalt(Ⅱ) Coordination Compound Comstructed by Oxybis(benzoic acid) and Pyridyl-triazole[J]. Chinese Journal of Inorganic Chemistry, ;2014, 30(3): 683-688. doi: 10.11862/CJIC.2014.119 shu

Synthesis, Structure, Thermostability and DFT Calculations of a Cobalt(Ⅱ) Coordination Compound Comstructed by Oxybis(benzoic acid) and Pyridyl-triazole

1.
Department of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China

Received Date: 11 April 2013
Available Online: 8 November 2013
Fund Project: 宁夏自然科学基金(No.NZ12118) (No.NZ12118)国家自然科学基金(No.21263019) (No.21263019)宁夏大学自然科学基金(No.ZR1104)资助项目。 (No.ZR1104)

A new coordination polymer, [Co(oba)(3,4'-Hbpt)]·H₂O (H₂oba=4,4' -oxybis (benzoic acid) and 3,4'-Hbpt=3-(3-pyridyl)-5-(4'-pyridyl)-1-H-1,2,4-triazole), was prepared in the presence of V-shaped ligand H₂oba, rigid ligand 3,4'-Hbpt and cobalt acetate by hydrothermal reactions. The title complex was characterized by single-crystal X-ray diffraction, thermogravimetric analyses, elemental analysis and IR spectroscopy. It belongs to monoclinic system, space group P2₁/c. In the complex, the Co(Ⅱ) ions are linked by two carboxylate groups from protonated V-shaped oba^2- to form an 8-membered ring. Then, oba^2-, 3,4'-Hbpt connect adjacent Co(Ⅱ) ions to form a 25-membered ring. Furthermore, the adjacent eight-membered and 25-membered rings are connected by oba^2- pillars to form a 2D layer-hole in the structure. In addition, theoretical calculation based on density functional theory (DFT) at B3LYP/6-31G^*(d) and 6-31G^**(d,p) level is also employed to explicate the most optimized conformation, and investigate stability, frontier orbitals and the optimal configuration of H₂oba, which is corresponded with experimental conformation. CCDC: 930887.
- 4,4’-oxybis(benzoic acid);3-(3-pyridyl)-5-(4’-pyridyl)-1-H-1,2,4-triazole;crystal structure;theoretical calculation
1. [1]
  [1] Tan Y X, Wang F, Kang Y, et al. Chem. Commun., 2011,47: 770-772
2. [2]
  [2] Mahata P, Prabu M, Natarajan S. Cryst. Growth Des., 2009, 9:3683-3691
3. [3]
  [3] Feng X, Wang Y F, Shi Z Q, et al. Inorg. Chem. Commun., 2012,22:131-136
4. [4]
  [4] You Z L, Qiu X Y, Xian D M, et al. Inorg. Chem. Commun., 2012,26:11-16
5. [5]
  [5] Yoon M, Srirambalaji R, Kim K. Chem. Res., 2012,112(2): 1196-1231
6. [6]
  [6] Mahata P, Natarajan S, Panissod P, et al. J. Am. Chem. Soc., 2009,131:10140-10150
7. [7]
  [7] Tang M, Guo W, Zhang S Z, et al. Inorg. Chem. Commun., 2011,14:1217-1220
8. [8]
  [8] Li B, Chen S P, Yang Q, et al. Polyhedroy, 2011,30(7):1213-1218
9. [9]
  [9] Li B, Chen S P, Xie G, et al. Struc. Chem., 2012,23(2):417-423
10. [10]
  [10] Li B, Wei Q, Yang Q, et al. J. Chem. Eng. Data, 2011,56 (7):3043-3046
11. [11]
  [11] Mahata P, Madras G, Natarajan S. J. Phys. Chem. B, 2006, 110(28):13759-13768
12. [12]
  [12] Wen G L, Wang Y Y, Wang H, et al. J. Mole. Struc., 2009, 928:125-131
13. [13]
  [13] Li J, Peng Y, Liang H W, et al. Eur. J. Inorg. Chem., 2011: 2712-2719
14. [14]
  [14] Dreizler R M, Gross E U K. Density Functional Theory. Heidelberg, Germany: Springer-Verlag, 1990.
15. [15]
  [15] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
16. [16]
  [16] Dreizler R M, Gross E U K. Density Functional Theory. Heidelberg, Germany: Springer-Verlag, 1990.
17. [17]
  [17] Browne E. Aust. J. Chem., 1975,28(11):2543-2546
18. [18]
  [18] Bruker AXS, SMART, Version 5.0, Bruker AXS, Madison, WI, USA, 1998.
19. [19]
  [19] Bruker AXS, SAINT-plus, Version 6.0, Bruker AXS, Madison, WI, USA, 1999.
20. [20]
  [20] Bruker AXS, SHELXTL, Version 6.1, Bruker AXS, Madison, WI, USA, 2001.
21. [21]
  [21] Guzei I A, Crozier K R, Nelson K J, et al. Inorg. Chim. Acta, 2006,359:1169-1176
22. [22]
  [22] Xie X F, Chen S P, Wen Z Y, et al. Chin. J. Chem., 2009, 27:602-606
23. [23]
  [23] Zhang J P, Lin Y Y, Huang X C, et al. J. Am. Chem. Soc., 2005,127:5495-5506
24. [24]
  [24] LUO Ning(罗宁), SUN Li-Juan(孙丽娟), LIU Zhi-Zhong(刘治中), et al. Chinese J. Appl. Chem.(应用化学), 2000,17 (2):154-158
25. [25]
  [25] Lim E K, Teoh S G, Goh S M, et al. Polyhedron, 2009,28: 1320-1330
26. [26]
  [26] FENG Yong-Lan(冯泳兰), YU Jiang-Xi(庾江喜), KUANG Dai-Zhi(邝代治) et al. Chinese J. Inorg. Chem.(无机化学学报), 2011,27(9):1193-1197
27. [27]
  [27] WANG Xin-Yu(王欣羽), LI Zhen(李桢), SUN Qiao(孙巧), et al. Chinese J. Inorg. Chem.(无机化学学报), 2012,28(3): 483-493
1. [1]
  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
2. [2]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
3. [3]
  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
4. [4]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
5. [5]
  Changqing MIAO , Fengjiao CHEN , Wenyu LI , Shujie WEI , Yuqing YAO , Keyi WANG , Ni WANG , Xiaoyan XIN , Ming FANG . Crystal structures, DNA action, and antibacterial activities of three tetranuclear lanthanide-based complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2455-2465. doi: 10.11862/CJIC.20240192
6. [6]
  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
7. [7]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
8. [8]
  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
9. [9]
  Liyang ZHANG , Dongdong YANG , Ning LI , Yuanyu YANG , Qi MA . Crystal structures, luminescent properties and Hirshfeld surface analyses of three cadmium(Ⅱ) complexes based on 2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)benzoate. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1943-1952. doi: 10.11862/CJIC.20240079
10. [10]
  Yan Liu , Yuexiang Zhu , Luhua Lai . Introduction to Blended and Small-Class Teaching in Structural Chemistry: Exploring the Structure and Properties of Crystals. University Chemistry, 2024, 39(3): 1-4. doi: 10.3866/PKU.DXHX202306084
11. [11]
  Weina Wang , Fengyi Liu , Wenliang Wang . “Extracting Commonality, Delving into Typicals, Deriving Individuality”: Constructing a Knowledge Graph of Crystal Structures. University Chemistry, 2024, 39(3): 36-42. doi: 10.3866/PKU.DXHX202308029
12. [12]
  Junqiao Zhuo , Xinchen Huang , Qi Wang . Symbol Representation of the Packing-Filling Model of the Crystal Structure and Its Application. University Chemistry, 2024, 39(3): 70-77. doi: 10.3866/PKU.DXHX202311100
13. [13]
  Jing WU , Puzhen HUI , Huilin ZHENG , Pingchuan YUAN , Chunfei WANG , Hui WANG , Xiaoxia GU . Synthesis, crystal structures, and antitumor activities of transition metal complexes incorporating a naphthol-aldehyde Schiff base ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2422-2428. doi: 10.11862/CJIC.20240278
14. [14]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
15. [15]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
16. [16]
  Yongzhi LI , Han ZHANG , Gangding WANG , Yanwei SUI , Lei HOU , Yaoyu WANG . A two-dimensional metal-organic framework for the determination of nitrofurantoin and nitrofurazone in aqueous solution. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 245-253. doi: 10.11862/CJIC.20240307
17. [17]
  Yuyao Wang , Zhitao Cao , Zeyu Du , Xinxin Cao , Shuquan Liang . Research Progress of Iron-based Polyanionic Cathode Materials for Sodium-Ion Batteries. Acta Physico-Chimica Sinica, 2025, 41(4): 100035-. doi: 10.3866/PKU.WHXB202406014
18. [18]
  Lubing Qin , Fang Sun , Meiyin Li , Hao Fan , Likai Wang , Qing Tang , Chundong Wang , Zhenghua Tang . 原子精确的(AgPd)₂₇团簇用于硝酸盐电还原制氨：一种配体诱导策略来调控金属核. Acta Physico-Chimica Sinica, 2025, 41(1): 2403008-. doi: 10.3866/PKU.WHXB202403008
19. [19]
  Yi DING , Peiyu LIAO , Jianhua JIA , Mingliang TONG . Structure and photoluminescence modulation of silver(Ⅰ)-tetra(pyridin-4-yl)ethene metal-organic frameworks by substituted benzoates. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 141-148. doi: 10.11862/CJIC.20240393
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(310)
HTML views(48)

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