Crystal Structure, Vibrational Studies, Optical Properties and TG-DTA Investigations of a New Chlorocadmate Templated by 1-Methylimidazolium

doi:10.1007/s40242-016-5404-3

摘要/Abstract

摘要：

Chemical preparation, X-ray single crystal diffraction, thermal analysis, electrochemical measurements, IR, Raman and UV spectroscopic investigations of a novel organic-inorganic hybrid material(C₄H₇N₂)CdCl₃(H₂O)(1) were described. 1-Methylimidazolium aquapentachlorocadmate(II) crystallized in the monoclinic system with P2₁/n space group. Its structure provided a new interesting example of infinite inorganic layers of [CdCl₃(H₂O)]_n^n- centered by (-101) planes. The [CdCl5(H₂O)]-anions were interconnected by O-H···Cl hydrogen bonds. Acidic protons of the chloride group were transferred to the organic molecule, giving the singly-protonated cations. The ability of ions to form a spontaneous three-dimensional structure through O-H···Cl and N-H···Cl hydrogen bonds was fully utilized. These hydrogen bonds induced notable vibrational effects. IR and Raman spectra were reported and discussed on the basis of group theoretical analysis and on quantum chemical density theory(DFT) calculation. The molecular HOMO-LUMO compositions and their respective energy gaps were also drawn to explain the activity of our compound. The role of the intermolecular interaction in this crystal was analyzed. The optical study was also investigated by UV-Vis absorption spectrum. Thermal analysis reveals the hydrous character of the compound. Cyclic voltammetry was studied to evaluate the spectral and structural changes accompanying electron transfer.

关键词: Chlorocadmate(II), X-Ray diffraction, Thermal analysis(TG-DTA), Vibrational study, Density functional theory calculation, Cyclic voltammetry

Abstract:

Key words: Chlorocadmate(II), X-Ray diffraction, Thermal analysis(TG-DTA), Vibrational study, Density functional theory calculation, Cyclic voltammetry

Melek HAJJI, Taha GUERFEL. Crystal Structure, Vibrational Studies, Optical Properties and TG-DTA Investigations of a New Chlorocadmate Templated by 1-Methylimidazolium[J]. 高等学校化学研究, 2016, 32(2): 253-260.

参考文献

[1] Ma S., Zhou H. C., Chem. Commun., 2010, 46, 44
[2] Murray L. J., Dinca M., Long J. R., Chem. Soc. Rev., 2009, 38, 1294
[3] Kuppler R. J., Timmons D. J., Fang Q. R., Li J. R., Makal T. A., Young M. D., Yuan D., Zhao D., Zhuang W., Zhou H. C., Coord. Chem. Rev., 2009, 253, 3042
[4] Wang J., Luo X., Yuan Y., Zhang L., Chem. Res. Chinese Universities, 2015, 31(4), 503
[5] Takaishi S., Hosoda M., Kajiwara T., Miyasaka H., Yamashita M., Nakanishi Y., Kitagawa Y., Yamaguchi K., Kobayashi A., Kitagawa H., Inorg. Chem., 2008, 48, 9048
[6] Kitagawa S., Kitaura R., Angew. Chem., Int. Ed. Eng., 2004, 43, 2334
[7] Smida M., Litaiem H., Dammak M., Garcia-Granda S., Chem. Res. Chinese Universities, 2015, 31(1), 16
[8] Kahn O., Acc. Chem. Res., 2000, 33, 647
[9] Ma T. H., Yu J. H., Ye L., Xu J. Q., Wang T. G., Lu C. H., J. Mol. Struct., 2003, 47, 654
[10] Lü L., Mu B., Li N., Huang R., Chem. Res. Chinese Universities, 2015, 31(5), 712
[11] Perpétuo G. J., Janczak J., J. Mol. Struct., 2013, 1041, 127
[12] Cheng J., Xie J., Lou X., Bioorg. Med. Chem. Lett., 2005, 15, 267
[13] Sheng J., Nguyen P. T. M., Baldeck J. D., Olsson J., Marquis R. E., Arch. Oral Bio., 2006, 51, 1015
[14] Nakano H., Inoue T., Kawasaki N., Miyataka H., Matsumoto H., Taguchi T., Inagaki N., Nagai H., Satoh T., Bioorg. Med. Chem., 2000, 8, 373
[15] Huang X. C., Zhang J. P., Lin Y. Y., Yu X. L., Chen X. M., Chem. Commun., 2004, (9), 1100
[16] Abuskhuna S., McCann M., Briody J., Devereux M., McKee V., Polyhedron, 2004, 23, 1731
[17] Gong Y., Hu C., Li H., Pan W., Niu X., Pu Z., J. Mol. Struct., 2005, 740, 153
[18] Bourdeau C. L., Chanh N. B., Duplessix R., Gallois B., J. Phys. Chem. Solids, 1993, 349, 54
[19] Puget R., Jannin M., de Brauer C., Perret R., Acta Cryst., 1991, C47, 1803
[20] Amamou W., Feki H., Chniba-Boudjada N., Zouari F., J. Mol. Struct., 2014, 169, 1059
[21] Xu R., Acta Cryst., 2009, E65, m951
[22] Glaoui M., Zeller M., Jeanneau E., BenNasra C., Acta Cryst., 2010, E66, m895
[23] Xu M., Liu Z., Fan R., Gao S., Chen S., Yang Y., Chem. Res. Chinese Universities, 2014, 30(5), 720
[24] Hajji M., Gharbi A., Guerfel T., J. Inorg. Organomet. Polym., 2014, 24, 766
[25] Harms K., Wocadlo S., XCAD4, University of Marburg, Marburg, 1995
[26] Sheldrick G. M., Acta Cryst., 2008, A64, 112
[27] Lindsay E. R., Jeffrey H. P., Richard L. M., J. Chem. Theory Comput., 2008, 4(7), 1029
[28] Liu C., Zhang D., Gao M., Liu S., Chem. Res. Chinese Universities, 2015, 31(4), 597
[29] James W. H., Buchanan E. G., Müller C. W., Dean J. C., Kosenkov D., Slipchenko L. V., Guo L., Reidenbach A. G., Gellman S. H., Zwier T. S., J. Phys. Chem., 2011, A115, 13783
[30] Young D. C., Computational Chemistry:A Practical Guide for Applying Techniques to Real-World Problems(Electronics), John Wiley and Sons, Academic Press, New York, 2001
[31] Sert Y., Al-Turkistani A. A., Al-Deeb O. A., El-Emam A. A., Ucun F., Ç?rak Ç., Spectrochim. Acta A, 2014, 120, 97
[32] Frish A., Nielsen A. B., Holder A. J., Gauss View User Manual, Gaussian Inc., Pittsburg, PA, 2001
[33] Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Mennucci B., Petersson G. A., Nakatsuji H., Caricato M., Li X., Hratchian H. P., Izmaylov A. F., Bloino J., Zheng G., Sonnenberg J. L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J. A. Jr., Peralta J. E., Ogliaro F., Bearpark M., Heyd J. J., Brothers E., Kudin K. N., Staroverov V. N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Rega N., Millam J. M., Klene M., Knox J. E., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Martin R. L., Morokuma K., Zakrzewski V. G., Voth G. A., Salvador P., Dannenberg J. J., Dapprich S., Daniels A. D., Farkas Ö., Foresman J. B., Ortiz J. V., Cioslowski J., Fox D. J., Gaussian 09, Revision A.1, Gaussian Inc., Wallingford CT, 2009
[34] Jamròz M. H., Spectrochim. Acta Part A, 2013, 114, 220
[35] Baur W. H., Acta Cryst., 1974, B13, 1195
[36] Hachula B., Pedras M., Nowak M., Kusz J., Pentak D., Borek J., J. Serb. Chem. Soc., 2011, 76(2), 235
[37] Therrien B., Beauchamp A. L., Acta Cryst., 1993, C49, 1303
[38] Zhang S., Wang S., Wen Y., Jiao K., Molecules, 2003, 8, 866
[39] Nakamoto K., Infrared and Raman Spectra of Inorganic and Coordination Compounds, Part A:Theory and Applications in Inorganic Chemistry, 6th Ed., Wiley, Hoboken, 2009
[40] Haile S. M., Calkins P. M., Boysen D., J. Solid State Chem., 1998, 139, 373
[41] Socrates G., Infrared Characteristic Group Frequencies, Wiley, New York, 1980
[42] Coates J., Meyers R. A., Interpretation of Infrared Spectra:A Practical Approach, John Wiley and Sons Ltd., Chichester, 2000
[43] Silverstein M., Clayton Basseler G., Morill C., Spectrometric Identification of Organic Compounds, Wiley, New York, 1981
[44] Karabacak M., Ahin E. S, Ç?nar M., Erol I., Kurt M., J. Mol. Struct., 2008, 886, 148
[45] Zavadov I. A., Maklakov L. I., Atomvmyan E. G., Russ. Chem. Bull., 1998, 47, 293
[46] Furer V. L., J. Appl. Spectrosc., 1990, 53, 860
[47] Bellamy L. J., The Infrared Spectra of Complex Molecules, 3rd Ed., Wiley, New York, 1975
[48] Peesole R. L., Shield L. D., McWillam I. C., Modern Methods of Chemical Analysis, Wiley, New York, 1976
[49] Socrates G., IR and Raman Characteristics Group Frequencies Tables and Charts, 3rd Ed., Wiley, Chichester, 2001
[50] Schuster P., Zundel G., Sandorfy C., The Hydrogen Bond Recent Developments in Theory and Experiments, North-Holland Publishing Company, Amsterdam, New York, Oxford, 1976
[51] Geffrey G. A., An Introduction to Hydrogen Bonding, Academic Press, Oxford, 1977
[52] Fleming I., Frontier Orbitals and Organic Chemical Reactions, John Wiley and Sons, New York, 1976
[53] Fukui K., Science, 1982, 218, 747
[54] Padmaja L., Ravikumar C., Sajan D., Joe I. H., Jayakumar V. S., Pettit G. R., Nielsen O. F., J. Raman Spectrosc., 2009, 40, 419
[55] Ravikumar C., Joe I. H., Jayakumar V. S., Chem. Phys. Lett., 2008, 460, 552
[56] Fleming I., Frontier Orbitals and Organic Chemical Reactions, Wiley and Sons, New York, 1976
[57] Lee S. K., Choi H. S., Bull. Korean Chem. Soc., 2001, 22, 463
[58] Deveci P., Taner B., Klllç Z., Solak A. O., Arslan U., Özcan E., Polyhedron, 2011, 30, 1726
[59] Torres E. L., Mendiola M. A., Polyhedron, 2005, 24, 1435
[60] Feng X., Li Z. F., Xue S. F., Tao Z., Zhu Q. J., Zhang Y. Q., Liu J. X., Inorg. Chem., 2010, 49, 7638