Citation: DONG Jin-Long, SONG Zhen, ZHU Rui-Tao, ZHAO Ting-Ting, LI Hao-Yang, REN Jian-Guo. Hydrothermal Synthesis, Crystal structure, DFT and Application of a Dinuclear Cadmium(II) Complex Based on NPHSNPAB[J]. Chinese Journal of Structural Chemistry, ;2016, 35(12): 1876-1884. doi: 10.14102/j.cnki.0254-5861.2011-1164 shu

Hydrothermal Synthesis, Crystal structure, DFT and Application of a Dinuclear Cadmium(II) Complex Based on NPHSNPAB

DONG Jin-Long ^a,b,*,, ,
SONG Zhen ^a ,
ZHU Rui-Tao ^a ,
ZHAO Ting-Ting ^a ,
LI Hao-Yang ^a ,
REN Jian-Guo ^b,*,,

a.
Department of Chemistry, Taiyuan Normal University, Taiyuan 030031, China
b.
School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China

Corresponding author: DONG Jin-Long, dongjinlong20123@163.com REN Jian-Guo, renjg@sxu.edu.cn
Received Date: 2 February 2016

Fund Project: Soft Science project of Shanxi Provinc 2013041020-03

Figures(7)

A new dinuclear cadmium(II) complex,[Cd(NPHSNPAB)(H₂O)₂(CH₃CH₂OH)]₂ (1), was synthesized by the hydrothermal reaction of N-phenyl-2-[2-hydroxyl-3-sulfo-5-nitrophenylazo] butadiene-1,3 (NPHSNPAB) and Cd(NO₃)₂·4H₂O, and characterized by elemental analysis, infrared, UV-visible, fluorescence, thermal behavior and single-crystal X-ray diffraction. For this complex:C₃₆H₄₂Cd₂N₈O₂₂S₂, M_r=1227.74, triclinic system, space group 1, a=7.555(9), b=12.006(14), c=13.943(16)Å, α=67.955(2), β=88.573(2), γ=77.550(2)°, V=1142.5(2)Å³, Z=2, D_c=1.784 g/cm³, λ=0.71073Å, F(000)=620, S=1.125, R=0.0460 and wR=0.1159 for 3949 observed reflections with I>2(I). X-ray diffraction analysis reveals that the central Cd(II) ion is bound by six oxygen atoms, forming a slightly distorted octahedral geometry. Density functional theory of complex 1 was studied. Noticeably, the application of 1 on metallic yarn got good effect.
- dinuclear cadmium(II) complex,
- hydrogen-bonding,
- π-π stacking,
- DFT
1. [1]
  Zhang J. P, Zhang Y. B, Lin J. B, Chen X. M. Metal azolate frameworks: from crystal engineering to functional materials[J]. Chem. Rev, 2011,112:1001-1033.
2. [2]
  Pan M, Su C. Y. Coordination assembly of Borromean structures[J]. CrystEngComm, 2014,16:7847-7859. doi: 10.1039/C4CE00616J
3. [3]
  Karapinar E, Aksu I. An investigation of fastness properties of textile materials colored with azo dyes[J]. J. Tex. Eng, 2013,20:17-24. doi: 10.7216/130075992013209002
4. [4]
  Bahatti H. S, Seshadri S. Synthesis and fastness properties of styryl and azo disperse dyes derived from 6-nitro substituted 3-aryl-2-methyl-4(3H)-quinazolinone[J]. Color. Technol, 2004,120:151-155. doi: 10.1111/cte.2004.120.issue-4
5. [5]
  Raghavendra K. R, Kumar A. K. Synthesis of some novel azo dyes and their dyeing, redox and antifungal properties[J]. Int. J. Pharmaceut Chem. Biol. Sci, 2013,5:1756-1760.
6. [6]
  Yip J, Jiang S. Q, Wong C. Characterization of metallic textiles deposited by magnetron sputtering and traditional metallic treatments[J]. Surf. Coat. Tech, 2009,204:380-385. doi: 10.1016/j.surfcoat.2009.07.040
7. [7]
  van der Velden N. M, Kuusk K, K?hler A. R. Life cycle assessment and eco-design of smart textiles: the importance of material selection demonstrated through e-textile product redesign[J]. Materials and Design, 2015,84:313-324. doi: 10.1016/j.matdes.2015.06.129
8. [8]
  Khan M. M. R, Ray M, Guha A. K. Mechanistic studies on the binding of acid yellow 99 on coir pith[J]. Bioresource Technol, 2011,102:2394-2399. doi: 10.1016/j.biortech.2010.10.107
9. [9]
  Dong, J. L.; Zhang, G. L.; Guo, M. Y.; Wu, C.; Ren, J. G. 2-[2-(2-Carboxyphenyl) hydrazinylidene]-3-oxo-N-phenylbutyramide. Acta Cryst. E, 2011, 67: o3408.
10. [10]
  Ren Y. H, Dong J. L, Wang Z. W, Ren J. G. Synthesis and crystal structure of the azo copper(II)-complex[J]. Chin. J. Struct. Chem, 2011,30:376-379.
11. [11]
  Kamaljit S, Aman M, Robinson W. T. Single-crystal X-ray structure analysis of some heterocyclic monoazo disperse dyes[J]. Dyes Pigments, 2007,74:95-102. doi: 10.1016/j.dyepig.2006.01.018
12. [12]
  Sheldrick G. M. Correction Software[J]. University of Gottingen, Germany, 1997.
13. [13]
  Sheldrick G. M. Program for the Solution of Crystal Structures[J]. University of Gottingen, Germany, 1997.
14. [14]
  Frisch M. J, Trucks G. W, Schlegel H. B.Gaussian 09, Revision D.01, Gaussian Inc., Wallingford CT, 2013.
15. [15]
  Wang J. P, Guo G. L, Niu J. Y. Hydrothermal syntheses, crystal structures of three new organic-inorganic hybrids constructed from Keggin-type [BW12O40]5 - clusters and transition metal complexes[J]. J. Mol. Struct, 2008,885:161-167. doi: 10.1016/j.molstruc.2007.10.025
16. [16]
  Want B, Ahmed E, Kotru P. N. Single crystal growth and characterization of holmium tartrate trihydrate[J]. J. Cryst. Growth, 2007,299:336-343. doi: 10.1016/j.jcrysgro.2006.11.225
17. [17]
  Renugadevi R, Kesavasamy R. Synthesis, crystal growth and spectroscopic investigation of novel metal organic crystal: β-alanine cadmium bromide monohydrate (β-ACBM)[J]. Spectro. Acta A, 2014,128:622-628. doi: 10.1016/j.saa.2014.03.005
18. [18]
  hanya V. S, Sudarsanakumar M. R, Suma S, Kurup M. R. P, Sithambaresan M, Roy S. M. Spectral, thermal, structural, dielectric and microhardness studies of gel grown diaquasuccinatocadmium(II) hemihydrate[J]. Spectro. Acta A, 2012,93:295-299. doi: 10.1016/j.saa.2012.03.012
19. [19]
  Nakamoto, K. Infrared Spectra of Inorganic and Coordination Compounds, Fifth Ed., John Willey & Sons, New York, 1997.
20. [20]
  Zhang T, Tian A. Q, Feng X, Seik W. N, Tian P. H, Wang Y. Synthesis, crystal structure and luminescence properties of a cadmium(II) complex based on 2-hydroxy-6-methylisonicotinic acid[J]. Chin. J. Struct. Chem, 2016,35:279-285.
21. [21]
  Cui P. P, Cui L. F, Zhang L. L. Solvothermal synthesis of a 3D luminescent cadmium-organic framework with msw topological net[J]. Chin. J. Struct. Chem, 2013,32:1890-1896.
22. [22]
  Chen S. C, Zhang Z. H, Huang K. L, Luo H. K, He M. Y, Du M, Chen Q. Alkali-metal-regulated construction of superhydrophilic ZnII and CdII coordination polymers with perhalogenated terephthalate ligands[J]. Cryst. Eng. Comm, 2013,15:9613-9622. doi: 10.1039/c3ce41108g
23. [23]
  Ristovica M. S, Zianna A, Psomas G, Hatzidimitriou A. G, Coutouli-Argyropoulou E, Lalia-Kantouri M. Interaction of dinuclear cadmium(II) 5-Cl-salicylaldehyde complexes with calf-thymus DNA[J]. Mater. Sci. Eng. C, 2016,61:579-590. doi: 10.1016/j.msec.2015.12.054
24. [24]
  Kumai R, Horiuchi S, Sagayama H, Arima T. H, Watanabe M, Noda Y, Tokura Y. Structural assignment of polarization in hydrogen-bonded supramolecular ferroelectrics[J]. J. Am. Chem. Soc, 2007,43:12920-12921.
25. [25]
  Bai Y, Shang W. L, Dang D. B, Sun J. D, Gao H. Synthesis, crystal structure and luminescent properties of one coordination polymer of cadmium(II) with mixed thiocyanate and hexamethylenetetramine[J]. Spectro. Acta A, 2009,72:407-411. doi: 10.1016/j.saa.2008.10.033
26. [26]
  Huang X. Y, Li J. From single to multiple atomic layers: a unique approach to the systematic tuning of structures and properties of inorganic-organic hybrid nanostructured semiconductors[J]. J. Am. Chem. Soc, 2007,129:3157-3162. doi: 10.1021/ja065799e
27. [27]
  Fukui K, Yonezawa T, Shingu H. A molecular orbital theory of reactivity in aromatic hydrocarbons[J]. J. Chem. Phys, 1952,20:722-725. doi: 10.1063/1.1700523
1. [1]
  Xiong Xianlian , Zhao Yanchao , Yang Bao , Huang Tinghong . Study on Synthesis, Structure, Theoretical Caleulations and Luminescent Properties of a Dinuclear Copper Complex with π-π Interaction. Chemistry, 2018, 81(7): 598-603.
2. [2]
  Jian Gou HUANG , Man Cai XU , Hai Tao LI , Zuo Qing SHI , Bin Lin HE . Synthesis and Adsorption Property of Two Polymeric Adsorbents with Pendent Ether Bonds. Chinese Chemical Letters, 2003, 14(9): 914-916.
3. [3]
  Yue Sun , Fan Zhang , Li Zhang , Li Luo , Zhi-Long Zou , Xian-Liang Cao , Shi-Liang Tan , Jia-Hai Bi , De-Mei Tian , Hai-Bing Li . Synthesis of calix[4]arene derivatives via a Pd-catalyzed Sonogashira reaction and their recognition properties towards phenols. Chinese Chemical Letters, 2014, 25(2): 226-228.
4. [4]
  Shahl Hamedani , Shahram Moradi , Hossein Aghaie . Adsorption of Folic Acid on the Single-walled Carbon Nanotubes: AIM and NBO Analyses via DFT. Chinese Journal of Structural Chemistry, 2015, 34(8): 1161-1169. doi: 10.14102/j.cnki.0254-5861.2011-0677
5. [5]
  GUO Rui , LIU Guang , ZHANG Yang , LI Chao-Yang , QI Jing-Yu , LIU Xuan-Wen , SU Na . Synthesis, Crystal Structure, Fluorescent Property and DFT Study of a Novel 1D Polymer[Zn(HMICD)(bpy)]_n·2nH₂O. Chinese Journal of Structural Chemistry, 2016, 35(9): 1420-1426. doi: 10.14102/j.cnki.0254-5861.2011-1140
6. [6]
  Ting Wei MU , Lei LIU , Ke Chun ZHANG , Qing Xiang GUO . A Theoretical Study on the Stereoisomerism in the Complex of Cucurbit[8]uril with 2, 6-Bis(4, 5-dihydro-1H imidazol-2-yl)naphthalene. Chinese Chemical Letters, 2001, 12(9): 783-786.
7. [7]
  CHEN Peng-Yuan , ZHANG Lin , ZHU Shun-Guan , CHENG Guang-Bin . Intermolecular Interactions, Thermodynamic Properties, Detonation Performance, and Sensitivity of TNT/CL-20 Cocrystal Explosive. Chinese Journal of Structural Chemistry, 2016, 35(2): 246-256. doi: 10.14102/j.cnki.0254-5861.2011-0887
8. [8]
  QIU Mei , LIU Yu , WU Juan , LI Yi , HUANG Xin , CHEN Wen-Kai , ZHANG Yong-Fan . Theoretical Investigations of the Activation of CO₂ on the Transition Metal-doped Cu(100) and Cu(111) Surfaces. Chinese Journal of Structural Chemistry, 2016, 35(5): 669-678. doi: 10.14102/j.cnki.0254-5861.2011-1097
9. [9]
  GUAN Xiao-Min , ZHANG Hong-Yu , ZHANG Meng , LUO You-Hu . Opening Band Gap of Graphene by Chemical Doping: a First Principles Study. Chinese Journal of Structural Chemistry, 2014, 33(4): 513-518.
10. [10]
  ZHAO Guo-Xiang , YANG Li-Jun , WANG Yan-Fang , MA Wen-Jin . Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n^± Clusters. Chinese Journal of Structural Chemistry, 2014, 33(5): 661-668.
11. [11]
  LIU An-Jie , JIA Dian-Zeng , WU Dong-Ling , LIU Lang , GUO Ji-Xi . A Theoretical Study on the Photochromic Mechanism of 1-Phenyl-3-methyl-4-(6-hydro-4-amino-5-sulfo-2,3-pyrazine)-pyrazole-5-one. Chinese Journal of Structural Chemistry, 2014, 33(6): 821-829.
12. [12]
  DING Kai-Ning , LI Yu-Lu , ZHANG Yong-Fan . Visible-light Driven Photocatalysts:Al-, Ga-, and In-doped Monoclinic BiVO₄. Chinese Journal of Structural Chemistry, 2014, 33(10): 1436-1442.
13. [13]
  MUHAMMAD Naeem Ahmeda , KHAWAJA Ansar Yasina , TARIQ Mahmood , FATIMA Wasim , MUHAMMAD Haleem Khan , M. NAWAZ Tahir , SAFEENA Zafar , SHAISTA Anjum . Synthesis and Structural Investigations of New 4-Hexyl-1-(4-nitrophenyl)-1-H-1,2,3-triazole: An Experimental and Theoretical Insight. Chinese Journal of Structural Chemistry, 2015, 34(12): 1830-1840. doi: 10.14102/j.cnki.0254-5861.2011-0864
14. [14]
  LI Jing , ZHOU Ping-Ping , LIU Zhen , LI Jiang-Tao . Crystal Structure, Photoluminescence, and Theoretical Studies of Dihydropyran Derivatives. Chinese Journal of Structural Chemistry, 2015, 34(3): 319-323. doi: 10.14102/j.cnki.0254-5861.2011-0525
15. [15]
  YAN Bing-Fei , LI Wen-Zuo , XIAO Cui-Ping , LI Qing-Zhong , CHENG Jian-Bo . Mechanism of Insertion Reactions between Silylenoid H₂SiLiF and GeH₃R (R=F, OH, NH₂): a Theoretical Study. Chinese Journal of Structural Chemistry, 2015, 34(7): 1004-1012. doi: 10.14102/j.cnki.0254-5861.2011-0636
16. [16]
  Shahla Hamedani , Hossein Aghaie . Molecular Structure and Theoretical Thermodynamic Study of Folic Acid Based on the Computational Approach. Chinese Journal of Structural Chemistry, 2015, 34(9): 1307-1316. doi: 10.14102/j.cnki.0254-5861.2011-0688
17. [17]
  CHEN Peng-Yuan , ZHANG Lin , ZHU Shun-Guan , CHENG Guang-Bin . Intermolecular Interactions, Thermodynamic Properties, Detonation Performance, and Sensitivity of TNT/CL-20 Cocrystal Explosive. Chinese Journal of Structural Chemistry, 2016, 35(2): 246-256. doi: 10.14102/j.cnki.0254-5861.2011-0887
18. [18]
  Z U Hsaine , HAMIDI Mohamed , LERE-PORTE Jean-Pierre , SEREIN-SPIRAU Francoise , BOUACHRINE Mohammed . Structural and Electronic Properties of New Materials Based on Thiophene and Phenylene. Acta Physico-Chimica Sinica, 2008, 24(01): 37-40. doi: 10.1016/S1872-1508(08)60003-0
19. [19]
  Xiao-Na Ke , Casi M. Schienebeck , Chen-Chen Zhou , Xiu-Fang Xu , Wei-Ping Tang . Mechanism and reactivity of rhodium-catalyzed intermolecular [5 + 1] cycloaddition of 3-acyloxy-1,4-enyne (ACE) and CO: A computational study. Chinese Chemical Letters, 2015, 26(6): 730-734. doi: 10.1016/j.cclet.2015.03.016

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(3827)
HTML views(71)

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