Citation: SONG Ge, SUN Qiao, HOU Ya-Nan, ZHAN Rui, WEI Dong-Ming, SHI Zhan, XING Yong-Heng. Synthesis, Structure and Quantum Chemistry Study of the 4-Iodopyrazole Copper Complexes[J]. Chinese Journal of Inorganic Chemistry, ;2013, 29(10): 2150-2156. doi: 10.3969/j.issn.1001-4861.2013.00.302 shu

Synthesis, Structure and Quantum Chemistry Study of the 4-Iodopyrazole Copper Complexes

1.
1 College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, Liaoning 116029, China;

Received Date: 29 October 2012
Available Online: 4 May 2013
Fund Project: 国家自然科学基金(No.21071071) (No.21071071)无机合成与制备化学国家重点实验室(吉林大学)开放课题基金(No.2013-05)资助项目 (吉林大学)开放课题基金(No.2013-05)

Two novel structural copper complexes: [Cu₃(Ipz)₃] (1) and [Cu(SO₄)(Ipz)₄]·2H₂O·CH₃OH (2) were synthesized by the hydrothermal reaction and the solution method, respectively. The complexes were characterized by elemental analysis, IRspectroscopy, UVspectrum and single crystal X-ray diffraction. Structural analyses have revealed that the complex 1 is crystallized in the orthorhombic system with Pnma space group. The complex 2 is crystallized in the Triclinic system with P1 space group. In the structure of the two complexes, the oxidation state of Cu atoms are +1 and +2, respectively, the coordinate environment of the metal and the coordinate model of the ligand are absolutely different. In the complex 1, copper is a two coordination atom, connected with ligand forming a nine-membered ring. However, the complex 2 is a six coordination atom, using coordinate sulfate group to form an infinite chain. Additionally, by using the quantum chemistry method electronic characteristic of the two complexes were performed, in the mean time, the luminescent spectrum of complex 1 was analyzed. CCDC: 900585, 1; 900586, 2.
- copper complex; synthesis; structure; quantum chemistry study
1. [1]
  [1] Patel M V, Bell R, Majest S, et al. Org. Chem., 2004,69: 7058-7065 [2] Morimoto K M, Makino K, Yamamoto S, et al. Adv. Heterocycl. Chem., 1990,27:807-810 [3] Nasr M N A, Said S A. Arch. Pharm. Med. Chem., 2003, 336:551-559 [4] Gupta S, Barik A K, Pal S, et al. Polyhedron, 2007,26:133- 141 [5] ?魻zdemir Z, Kandilci H B, Gümüsel B, et al. Eur. J. Med. Chem., 2007,42:373-379 [6] WEI Dong-Ming(魏东明), DONG Bin(董斌), LI Zhang-Peng (李章鹏), et al. Chinese J. Inorg. Chem.(Wuji Huaxue Xuebao), 2011,27(5):891-897 [7] Fujisawa K, Lehnert N, Ishikawa Y, et al. Angew. Chem. Int. Ed., 2004,43:4944-4947 [8] Dias H V R, Singh S, Campana C F. Inorg. Chem., 2008,47: 3943-3945 [9] WANG Xin-Yu(王欣羽), LI Zhen(李桢), SUN Qiao(孙巧), et al. Chinese J. Inorg. Chem.(Wuji Huaxue Xuebao), 2012, 28(3):483-490 [10]XING Yong-Heng(邢永恒), ZHANG Yuan-Hong(张元红), XU Yong-Ting(徐永廷), et al. Chin. Sci. Bull.(Kexue Tongbao), 2006,51:2189-2196 [11]Day J, Marriott K E R, Kilner C A, et al. New J. Chem., 2010,34:52-60 [12]Adams C J, Haddow M F, Hughes R J I, et al. Dalton Trans., 2010,39:3714-3724 [13]Casarin M, Corvaja C, Nicola C D, et al. Inorg. Chem., 2004,43:5865-5876 [14]Nicola C D, Garau F, Gazzano M, et al. Cryst. Growth Des., 2010,10:3120-3131 [15]Dias H V R, Polach S A, Wang Z. J. Fluorine Chem., 2000, 103:163-169 [16]Carrillo M R, Chakraborty I, Raptis R G. Cryst. Growth Des., 2010,10:2606-2612 [17]Sheldrick G M. SHELX-97, Program for Crystal Structure Analysis, University of Gottingen, Gottingen, Germany, 1997. [18]Fujisawa K, Iwamoto H, Tobita K, et al. Inorg. Chim. Acta, 2009,362:4500-4509 [19]Dias H V R, Diyabalanage H V K, Eldabaja M G, et al. J. Am. Chem. Soc., 2005,127:7489-7501 [20]Hu M H, Shen G L, Zhang J X, et al. Cryst. Growth Des., 2009,9:4533-4537 [21]Frisch M J T, Schlegel G W, Scuseria H B, et al. Gaussian 09, Revision A.1, Gaussian, Inc., Wallingford CT, 2009. [22]Dreizler R M, Gross E U K. Density Functional Theory. Heidelberg, Germany: Springer-Verlag, 1990. [23]Lee C T, Yang W T, Parr R G. Phys. Rev. B, 1988,37:785- 789 [24]Delley B. J. Chem. Phys., 1990,92:508-517 [25]Delley B. J. Chem. Phys., 2000,113:7756-7764 [26]Perdew J P, Wang Y. Phys. Rev. B, 1992,45:13244-13249
1. [1]
  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
2. [2]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
3. [3]
  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
4. [4]
  Qilu DU , Li ZHAO , Peng NIE , Bo XU . Synthesis and characterization of osmium-germyl complexes stabilized by triphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1088-1094. doi: 10.11862/CJIC.20240006
5. [5]
  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
6. [6]
  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
7. [7]
  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
8. [8]
  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
9. [9]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
10. [10]
  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
11. [11]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
12. [12]
  Zongfei YANG , Xiaosen ZHAO , Jing LI , Wenchang ZHUANG . Research advances in heteropolyoxoniobates. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 465-480. doi: 10.11862/CJIC.20230306
13. [13]
  Zhiwen HU , Weixia DONG , Qifu BAO , Ping LI . Low-temperature synthesis of tetragonal BaTiO₃ for piezocatalysis. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 857-866. doi: 10.11862/CJIC.20230462
14. [14]
  Guimin ZHANG , Wenjuan MA , Wenqiang DING , Zhengyi FU . Synthesis and catalytic properties of hollow AgPd bimetallic nanospheres. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 963-971. doi: 10.11862/CJIC.20230293
15. [15]
  Yuhao SUN , Qingzhe DONG , Lei ZHAO , Xiaodan JIANG , Hailing GUO , Xianglong MENG , Yongmei GUO . Synthesis and antibacterial properties of silver-loaded sod-based zeolite. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 761-770. doi: 10.11862/CJIC.20230169
16. [16]
  Yuanpei ZHANG , Jiahong WANG , Jinming HUANG , Zhi HU . Preparation of magnetic mesoporous carbon loaded nano zero-valent iron for removal of Cr(Ⅲ) organic complexes from high-salt wastewater. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1731-1742. doi: 10.11862/CJIC.20240077
17. [17]
  Kun WANG , Wenrui LIU , Peng JIANG , Yuhang SONG , Lihua CHEN , Zhao DENG . Hierarchical hollow structured BiOBr-Pt catalysts for photocatalytic CO₂ reduction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1270-1278. doi: 10.11862/CJIC.20240037
18. [18]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
19. [19]
  Yufang GAO , Nan HOU , Yaning LIANG , Ning LI , Yanting ZHANG , Zelong LI , Xiaofeng LI . Nano-thin layer MCM-22 zeolite: Synthesis and catalytic properties of trimethylbenzene isomerization reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1079-1087. doi: 10.11862/CJIC.20240036
20. [20]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(418)
HTML views(63)

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