Skip to main content
SpringerLink
Log in

DFT Analysis of Copper(II) Complexes of cis-1,2-Diaminocyclohexane (Dach), [Cu(Dach)2(N3)]Cl·3H2O and [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

Theoretical structures of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)2(N3)]Cl·3H2O (1) and [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3 (2) are predicted by DFT calculations. The DFT results reveal that the experimental structures are better reproduced by the calculations for complexes in a water solvent using the polarizable continuum model (PCM) rather than those performed for the system in the gas phase. Complex 1 was theoretically predicted with better accuracy than complex 2. Atomic charges and spin densities are calculated for the model complexes by the natural bond orbital (NBO) analysis.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. W. Kaim and B. Schwederski. Bioinorganic Chemistry, Inorganic Elements in the Chemistry of Life. John Wiley, Sons Inc., New York, 1994, 187.

    Google Scholar 

  2. M. Fontecave and J.-L. Pierre. Coord. Chem. Rev., 1998, 170, 125–140.

    Article  CAS  Google Scholar 

  3. L. M. Mirica, X. Ottenwaelder, and T. D. P. Stack. Chem. Rev., 2004, 104, 1013–1046.

    Article  CAS  PubMed  Google Scholar 

  4. P. Deschamps, P. P. Kulkarni, M. Gautam-Basak, and B. Sarkar. Coord. Chem. Rev., 2005, 249, 895–909.

    Article  CAS  Google Scholar 

  5. E. I. Solomon, D. E. Heppner, E. M. Johnston, J. W. Ginsbach, J. Cirera, M. Qayyum, M. T. Kieber-Emmons, C. H. Kjaergaard, R. G. Hadt, and L. Tian. Chem. Rev., 2014, 114, 3659–3853.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  6. K. H. Reddy, P. S. Reddy, and P. R. Babu. Transition Met. Chem., 2000, 25, 505.

    Article  CAS  Google Scholar 

  7. C. Marzano, M. Pellei, F. Tisato, and C. Santini. Anti-Cancer Agents Med. Chem., 2009, 9, 185–211.

    Article  CAS  Google Scholar 

  8. A. Kellett, M. O’Connor, M. M. McCann, M. McNamara, P. Lynch, G. Rosair, V. McKee, B. Creaven, M. Walsh, S. McClean, A. Foltyn, D. O’Shea, O. Howe, and M. Devereux. Dalton. Trans., 2011, 40, 1024–1027.

    Article  CAS  PubMed  Google Scholar 

  9. J. E. Weder, C. T. Dillon, T. W. Hambley, B. J. Kennedy, P. A. Lay, J. R. Biffin, H. L. Regtop, and N. M. Davies. Coord. Chem. Rev., 2002, 232, 95–126.

    Article  CAS  Google Scholar 

  10. M. L. Beeton, J. R. Aldrich-Wright, and A. Bolhuis. J. Inorg. Biochem., 2014, 140, 167–172.

    Article  CAS  PubMed  Google Scholar 

  11. M. Mirzaei, V. Lippolis, M. C. Aragoni, M. Ghanbari, M. Shamsipur, F. Meyer, S. Demeshko, and S. M. Pourmortazavi. Inorg. Chim. Acta, 2014, 418, 126–135.

    Article  CAS  Google Scholar 

  12. S. Nawaz, M. Monim-ul-Mehboob, M. N. Tahir, I. Hussain, Habib-ur-Rehman, and S. Ahmad. Z. Naturforsch. B, 2018, 73, 259–263.

    Article  CAS  Google Scholar 

  13. S. Nawaz, A. Ghaffar, M. Monim-ul-Mehboob, M. N. Tahir, M. A. Alotaibi, A. A. Isab, and S. Ahmad. Z. Naturforsch. B, 2017, 72, 43–47.

    Article  CAS  Google Scholar 

  14. S. Nawaz, A. Ghaffar, W. Zierkiewicz, M. Monim-ul-Mehboob, Khurram, M. N. Tahir, A. A. Isab, and S. Ahmad. J. Mol. Struct., 2017, 1137, 784.

    Article  CAS  Google Scholar 

  15. A. Espinosa, M. Sohail, M. Habib, K. Naveed, M. Saleem, Habib-ur Rehman, I. Hussain, A. Munawar, and S. Ahmad. Polyhedron, 2015, 90, 252.

    Article  CAS  Google Scholar 

  16. D. A. Harvey and C. J. L. Lock. Acta Crystallogr. C, 1986, 42, 799–801.

    Article  Google Scholar 

  17. M. R. Sundberg. Inorg. Chim. Acta, 1994, 218, 151–156.

    Article  CAS  Google Scholar 

  18. M. R. Sundberg, R. Sillanptig, and R. Uggla. Inorg. Chim. Acta, 1996, 245, 35–42.

    Article  CAS  Google Scholar 

  19. Z.-L. You and S. W. Ng. Acta Cryst. E, 2007, 63, m2347.

    Article  CAS  Google Scholar 

  20. S. Triki, C.J. Gomez-Garcia, E. Ruiz, and J. Sala-Pala. Inorg. Chem., 2005, 44, 5501.

    Article  CAS  PubMed  Google Scholar 

  21. J. Luo, X.-G. Zhou, S. Gao, L.-H. Weng, Z.-H. Shao, C.-M. Zhang, Y.-R. Li, J. Zhang, and R.-R. Cai. Polyhedron, 2004, 23, 1243.

    Article  CAS  Google Scholar 

  22. B. Kharediya and S. Sunkari. Polyhedron, 2013, 61, 80.

    Article  CAS  Google Scholar 

  23. J. Cernak, J. Chomic, P. Gravereau, A. Orendacova, M. Orendac, J. Kovac, A. Feher, and C. Kappenstein. Inorg. Chim. Acta, 1998, 281, 134–140.

    Article  CAS  Google Scholar 

  24. M. AL-Noaimi, M. I. Choudhary, F. F. Awwadi, W. H. Talib, T. B. Hadda, S. Yousuf, A. Sawafta, and I. Warad. Spectrochim. Acta Part A: Mol. Biomol. Spectr., 2014, 127, 225–230.

    Article  CAS  Google Scholar 

  25. J. Luo, X. G. Zhou, L. H. Weng, and X. F. Hou. Acta Crystallogr. C, 2003, 59, m519.

    Article  CAS  PubMed  Google Scholar 

  26. A. E. Mauro, P. S. Haddad, H. E. Zorel Jr., R. H. A. Santos, S. R. Anannias, F. R. Martins, and L. H. R. Tarrasqui. Transition Met. Chem., 2004, 29, 893.

    Article  CAS  Google Scholar 

  27. I. Warad, S. Musameh, I. Badran, N. N. Nassar, P. Brandao, C. J. Tavares, and A. Barakat. J. Mol. Struct., 2017, 1148, 328–338.

    Article  CAS  Google Scholar 

  28. D. A. Handley, P. B. Hitchcock, T. H. Lee, and G. J. Leigh. Inorg. Chim Acta, 2001, 316, 59–64.

    Article  CAS  Google Scholar 

  29. B. Narayanan and M. M. Bhadbhade. J. Mol. Struct., 2000, 516, 247.

    Article  CAS  Google Scholar 

  30. F. A. Mautner, F. R. Louka, A. A. Gallo, J. H. Albering, M. R. Saber, N. B. Burham, and S. S. Massoud. Transition Met. Chem., 2010, 35, 613.

    Article  CAS  Google Scholar 

  31. S. S. Batool, S. Ahmad, I. U. Khan, Ejaz, and W. T. A. Harrison. J. Struct. Chem., 2015, 56, 387–391.

    Article  CAS  Google Scholar 

  32. M. Monim-ul-Mehboob, M. A. Shaheen, M. Sarwar, S. Nawaz, T. Ahmad, M. N. Tahir, H. M. Javaid, M. Saleem, and S. Ahmad. Inorg. Nano-Metal Chem., 2017, 47, 37–40.

    Article  CAS  Google Scholar 

  33. S. Nawaz, A. Ghaffar, M. Monim-ul-Mehboob, M. N. Tahir, W. Zierkiewicz, M. A. Shaheen, M. Saleem, H. M. Javaid, and S. Ahmad. J. Inorg. Organomet. Poly. Materials, 2017, 27, 510–517.

    Article  CAS  Google Scholar 

  34. M. Michalczyk, W. Zierkiewicz, P. Drozdzewski, S. Nawaz, M. Monim-ul-Mehboob, and S. Ahmad. Chem. Phys. Lett., 2018, 709, 11.

    Article  CAS  Google Scholar 

  35. J. Tomasi, B. Mennucci, and R. Cammi. Chem. Rev., 2005, 105, 2999.

    Article  CAS  PubMed  Google Scholar 

  36. C. Moller and M. S. Plesset. Phys. Rev., 1934, 46, 618.

    Article  CAS  Google Scholar 

  37. P. J. Hay and W. R. Wadt. J. Chem. Phys., 1985, 82, 299.

    Article  CAS  Google Scholar 

  38. T. H. Dunning Jr. and P. J. Hay. In: Modern Theoretical Chemistry/Ed. H. F. Schaefer III, Vol. 3, Plenum, New York, 1976.

  39. A. E. Reed, L. A. Curtiss, and F. Weinhold. Chem. Rev., 1988, 88, 899.

    Article  CAS  Google Scholar 

  40. E. D. Glendening, A. E. Reed, J. E. Carpenter, and F. Weinhold. NBO 3.1. Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996.

    Google Scholar 

  41. J. E. Carpenter and F. Weinhold. J. Mol. Struct. (Theochem.), 1988, 169, 41.

    Article  Google Scholar 

  42. 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, and D. J. Fox. Gaussian, Inc., Wallingford CT, 2009.

  43. H. Schmidbaur and A. Schier. Angew. Chem. Int. Ed., 2015, 54, 746–784.

    Article  CAS  Google Scholar 

  44. X.-Z. Song, C. Qin, W. Guan, S.-Y. Song, and H.-J. Zhang. New J. Chem., 2012, 36, 877.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, University of Engineering and Technology, Lahore, Pakistan

    S. Nawaz & A. Ghaffar

  2. Faculty of Chemistry, Wroclaw University of Science and Technology, Wroclaw, Poland

    W. Zierkiewicz & M. Michalczyk

  3. Department of Botany, University of the Punjab, Lahore, Pakistan

    F. Jabeen

  4. Department of Chemistry, College of Sciences and Humanities, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia

    S. Ahmad

Authors
  1. S. Nawaz
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. W. Zierkiewicz
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. Michalczyk
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. A. Ghaffar
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. F. Jabeen
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. S. Ahmad
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to W. Zierkiewicz or S. Ahmad.

Additional information

Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 4, pp. 581–588.

Electronic Supplementary Material

10947_2019_1169_MOESM1_ESM.pdf

Supplementary Materials to: DFT Analysis of Copper(II) Complexes of cis-1,2-Diaminocyclohexane (Dach), [Cu(Dach)2(N3)]Cl·3H2O and [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Nawaz, S., Zierkiewicz, W., Michalczyk, M. et al. DFT Analysis of Copper(II) Complexes of cis-1,2-Diaminocyclohexane (Dach), [Cu(Dach)2(N3)]Cl·3H2O and [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3. J Struct Chem 60, 556–563 (2019). https://doi.org/10.1134/S0022476619040061

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0022476619040061

Keywords

Search

Navigation