Crystal Structure and DFT Calculation Studies of Ni(II) Cinnamaldehyde Thiosemicarbazone Complex

Authors

  • Karima Benhamed University of Tlemcen
  • Leila Boukli-Hacene university of Tlemcen
  • Yahia Harek University of Tlemcen

Abstract

Slow evaporation of a dilute DMSO solution of the title compound at room temperature, provided a brown crystal of Ni(CMTSC)2DMSO suitable for X-Rays study (space group: P-1, a(Å)=8.1750 (3), b(Å) =11.3400 (4), c(Å) =15.1940 (5), α(°)=68.581 (3), β(°)=78.894(4), γ (°)=79.265(5)). Two Ni atoms were located on special positions providing two molecules of Ni(CMTSC)2 which differ by torsion angles and intermolecular interactions. In both molecules, the thiosemicarbazone coordinates as an anionic ligand via the thiosemicarbazone moiety’s azomethine nitrogen and thiolatosulphur in a square-planar geometry. In the aim of investigate structural features, Density Functional Theory calculations of both ligand and complex were fully optimised with respect to the energy using B3LYP level. The predicted geometry parameters are compared with their corresponding X-ray crystallographic data.

Author Biographies

Karima Benhamed, University of Tlemcen

Laboratoire de Chimie Inorganique et Environnement

Leila Boukli-Hacene, university of Tlemcen

Laboratoire de Chimie Inorganique et Environnement

Yahia Harek, University of Tlemcen

Laboratoire de Chimie Analytique et Electrochimie

References

- G. Pelosi, F. Bisceglie, F. Bignami, P. Ronzi, P. Schiavone, M.C. Re, C. Casoli, E. Pilotti, J. Med. Chem., 2010, 53, 8765.

- U. Kulandaivelu, V.G. Padmini, K. Suneetha, B. Shireesha, J.V. Vidyasagar, T.R.Rao, A. Basu, V. Jayaprakash, Arch. Pharm., 2011, 344, 84.

- M.D. Hall, K.R. Brimacombe, M.S. Varonka, K.M. Pluchino, J.K. Monda, J. Li, M.J.Walsh, M.B. Boxer, T.H. Warren, H.M. Fales, M.M. Gottesman, J. Med. Chem., 2011, 54, 5878.

- S. Chandra, S. Bargujar, R. Nirwal, N.Yadav, SpectrochimicaActa. Part A: Molecular and Biomolecular Spectroscopy, 2013, 106, 91-98.

- M. Jagadeesha, M. Lavanya, S.K. Kalangi, Y. Sarala, C. Ramachandraiah, A. Varada Reddy,SpectrochimicaActa.Part A: Molecular and Biomolecular Spectroscopy, 2015, 135, 180-184.

- R.L. Arrowsmith, S.I. Pascu, H. Smugowski, Organomet. Chem., 2012, 38, 1-35.

- Giorgio Pelosi, The Open Crystallography Journal, 2010, 3, 16-28.

- S. Lhuachan, S. Siripaisarnpipat, N. Chaichat, Eur. J. Inorg. Chem., 2003, 263.

- D. Kovala-Demertzi, M.A. Demertzis, J.R. Miller, C.S. Prampton, J.P. Jasinski, D.X.West, J. Inorg. Biochem., 2002, 92, 137.

- P.N. Yadav, M.A. Demertzis, D. Kovala-Demertzi, S. Skoulika, D.X. West, Inorg. Chim. Acta., 2003, 349, 30.

- L.A. Ashfield, A.R. Cowley, J.R. Dilworth, P.S. Donnely, Inorg. Chem., 2004, 43, 4121.

- I. Paul, F. Basuli, T.C.W. Mak, S. Bhattacharya, Angew. Chem. Int. Ed., 2001, 40, 2923.

- S.I. Orysyk, V.V. Bon, O.O. Obolentseva, Yu.L. Zborovskii, V.V. Orysyk, V.I.Pekhnyo, V.I. Staninets, V.M. Vovk, Inorg. Chim. Acta., 2012, 382, 127.

- T.S. Lobana, G. Bhargava, V. Sharma, M. Kumar, Indian J. Chem., Sect. A: Inorg. Bio-inorg., Phys., Theor. Anal. Chem., 2003, 42A, 309.

- F.H. Allen, Acta Crystallogr. Sect. B, 2002, 58, 380.

- D. Pandiarajan, R. Ramesh, Inorg. Chem. Commun., 2011, 14, 686.

- N. SahaChowdhury, D. Kumar Seth, M.G.B. Drew, S. Bhattacharya, Inorg. Chim.Acta., 2011, 372, 183.

- T.S. Lobana, R. Sharma, G. Bawa, S. Khanna, Coord. Chem. Rev., 2009, 253, 977.

- D. Maity, A.K. Manna, D. Karthigeyan, T.K. Kundu, S.K. Pati, T. Govindaraju, Chem. Eur. J., 2011, 17, 11152-11161.

- R. Santhakumari, K. Ramamurthi, G. Vasuki, B.M. Yamin, G. Bhagavannarayana, Spectrochim. Acta , 2010, 76, 369.

- V. Ruangpornvisuti, B. Wanno, J. Mol. Mod.,2004,10, 418.

- S.B. Jiménez-Pulido, F.M. Linares-Ordóñez, M.N. Moreno-Carretero, M. QuirósOlozábal, Inorg. Chem., 2008, 47, 1096.

- Y. Harek, L. Larabi, L. Boukli, F. Kadri, N. Benali-Cherif, M. M. Mostafa, Transition Metal Chemistry, 2005, 30, 121-127.

- Bruker, Smart and Saint Bruker AXS, Madison, 2004.

- A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. Moliterni, G. Polidori& R. Spagna, J.Appl. Cryst., 1999, 32, 115–119.

- G. M. Sheldrick,ActaCryst. A, 2008, 64, 112–122.

- L. J.Farrugia,J. Appl. Cryst., 1999, 32, 837–838.

- C. F.Macrae,I. J.Bruno, J. A.Chisholm, P. R.Edgington, P.McCabe, E.Pidcock, L.Rodriguez-Monge, R.Taylor, J.van de Streek and P. A.Wood, J. Appl. Cryst., 2008, 41, 466-470.

- L. J.Farrugia, J. Appl. Cryst., 2012, 45, 849–854.

- A.P. Scott, L. Radom, J. Phys. Chem., 1996, 100, 16502-16513.

- A. Ricca, C.W. Bauschlicher Jr., J. Phys. Chem., 1995, 99, 9003-9007.

- J. Song, F. Zhu, H. Wang, P. Zhao, Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2014, 129, 227-234.

- J.J.P. Stewart, J. Comput. Chem., 1989, 2, 209.

- HyperChem version 8.0.10 Hypercube Inc, 2011.

- R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York 1989.

- A.D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A., 1988, 38, 3098-3100.

- A.D. Becke, J. Chem. Phys., 1993, 98, 1372-1377.

- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B.,1988,37, 785-789.

- E.V.R. de Castro, F.E. Jorge, Journal of Chemical Physics, 1998, 108, 5225-5229.

- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.1, Gaussian Inc., Wallingford, CT, 2009.

- R.D. Dennington II, T.A. Keith, J.M. Millam, GaussView 5.0, Wallingford CT, 2009.

- R.K Singh, S.K. Verma, P.D. Sharma, Int. J. Chem. Technol. Res., 2011, 3, 1571-1579.

- C.G. Zhan, J.A. Nichols, D.A. Dixon, J. Phys. Chem. A, 2003, 107, 4184-4195.

- R.G. Pearson, J. Am. Chem. Soc., 1985, 107, 6801-6806.

- E. M.Jouad, M.Allain, M. A.Khanand G. M.Bouet,J. Mol. Struct., 2002, 604, 205.

- Y. M.Chumanov, N.M.Samus, G.Bocelli, Y. K.Suponitski, V. I. Tsapkov,A. P. Gulya,Russian Journal of Coordination Chemistry, 2006, 32, 14-20.

- S. Sagdinc, B. Koksoy, F. Kandemirli, S.H. Bayari, J. Mol. Struct., 2009, 91, 63-70.

- A.A.R. Despaigne, J.G. Da Silva, A.C.M. Do Carmo, F. Sives, O.E. Piro, E.E. Castellano, H. Beraldo, Polyhedron, 2009, 28, 3797–3803.

- Z. Zhou, R.G. Parr, J. Am. Chem. Soc., 1990, 112, 5720-5724.

- R.G. Pearson, J. Am. Chem. Soc., 1988, 110, 2092-2097.

- J. Song, F. Zhu, H. Wang, P. Zhao, Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2014, 129, 227-234.

- R.K. Singh, S.K. Verma, P.D. Sharma, Int. J. Chem. Technol. Res., 2011, 3, 1571-1579.

- C.G. Zhan, J.A. Nichols, D.A. Dixon, J. Phys. Chem. A, 2003, 107, 4184-4195.

- R.G. Pearson, J. Am. Chem. Soc., 1985, 107, 6801-6806.

- A.O Yüce, B.D Mert, G. Kardaᶊ, B. Yazıcı, Corrosion Science, 2014, 83, 310-316.

- G.B. Saha, Fundamentals of nuclear pharmacy, Springer, 2010, 6.

- I. Sidir, Y.G. Sidir, M. Kumalar, E. Tasal, J. Mol. Struct., 2010, 964, 134.

- K. Jug, Z.B. Maksic, in: Theoretical Model of Chemical Bonding, Ed. Z.B. Maksic, Part 3, Springer, Berlin 1991, p. 29, p. 233.

- S. Fliszar, Charge Distributions and Chemical Effects, Springer, New York, 1983.

- L.X. Hong, L.X. Ru, Z.X. Zhou, Comput. Theor. Chem., 2011, 969, 27.

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Published

2015-09-22

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Coordination Chemistry