Journal of Structural Chemistry

, Volume 60, Issue 6, pp 882–889 | Cite as

Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N2)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex

  • R. A. Massoud
  • M. A. MakhyounEmail author


The electronic structure of the (3,5-dimethylpyrazole-N2)(N-salicylidenephenyl-alaninato-O,N,O′)copper(II) complex and its ethanol adduct is calculated theoretically using different approaches. A comparison with X-ray data shows that M06/SVP and LC-BLYP/TZVP methods give the best theoretical geometry. The vibrational bands in the range 100–500 cm−1 are assigned by the aid of the Chemcraft software. Unrelaxed potential energy curves of the interaction of ethanol with our compound are obtained and examined.


DFT methods energy scan curve ethanol adduct 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.



We are grateful to Dr. Mohyi El-Essawi, Chemistry Department, Faculty of Science, Alexandria University for providing us with the experimental data which made this study possible.


  1. 1.
    N. Arulsamy and P. S. Zacharias. Trans. Met. Chem., 1991, 6, 255–263.CrossRefGoogle Scholar
  2. 2.
    R. Hamalainen, U. Turpeinen, M. Ahlgren, and M. Rantala. Acta Chem. Scand., 1978, A32, 549–553.CrossRefGoogle Scholar
  3. 3.
    G. Plesch, C. Friebel, and S. A. Warda. Transition Met. Chem., 1997, 22, 433–440.CrossRefGoogle Scholar
  4. 4.
    S. A. Warda. Acta Cryst., 1998, C54, 304–306.Google Scholar
  5. 5.
    J.-M. Xie, G.-Q. Zhao, X.-J. Lu, X.-M. Lu, and Y.-Z. Song. Acta Cryst., 2008, E64, m243.Google Scholar
  6. 6.
    K. Kralova, K. Kissova, O. Svajlenova, and J. Vanco. Chem. Papers, 2004, 58, 357–361.Google Scholar
  7. 7.
    S. S. Lakshmi and K. Geetha. J. Crys., 2016, 6078543.Google Scholar
  8. 8.
    M. El-Essawi et al. Synthesis and Crystal Structural Determination of dimethylpyrazole-N2)(N-salicylidenephenyl-alaninato-O,N,O′) Ethanol adduct In preparation.Google Scholar
  9. 9.
    F. Neese and F. Wenmohs. ORCA version 4.01 An ab initio, DFT and Semiempirical SCF-MO Package.Google Scholar
  10. 10.
    F. Neese. The ORCA program system. Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2012, 2, 73–78.Google Scholar
  11. 11.
    B. Mondal, F. Neese, and S. F. Ye. Inorg. Chem., 2016, 55, 5438–5444.CrossRefGoogle Scholar
  12. 12.
    A. Kochem, E. Bill, F. Neese, and M. van Gastel. Chem. Comm., 2015, 51, 2099–2102.CrossRefGoogle Scholar
  13. 13.
    http://www.nbo6.chem.wisc.eduGoogle Scholar
  14. 14.
    F. Weinhold and C. R. Landis. Chem. Educ. Res. Pract., 2001, 2, 91–104.CrossRefGoogle Scholar
  15. 15.
    F. Weinhold, C. R. Landis, and E. D. Glendening. Int. Rev. Phys. Chem., 2016, 35, 399–440.CrossRefGoogle Scholar
  16. 16.
    G. A. Andrienko. Chemcraft Molecular Visualization Program, version 1.8 (build 445).
  17. 17.
    J. E. Lennard-Jones. Proc. R. Soc. London, 1924, A106, 738, 463.Google Scholar
  18. 18.
    P. Eyland.

Copyright information

© Pleiades Publishing, Inc. 2019

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of ScienceAlexandria UniversityAlexandriaEgypt

Personalised recommendations