Abstract
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.
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References
N. Arulsamy and P. S. Zacharias. Trans. Met. Chem., 1991, 6, 255–263.
R. Hamalainen, U. Turpeinen, M. Ahlgren, and M. Rantala. Acta Chem. Scand., 1978, A32, 549–553.
G. Plesch, C. Friebel, and S. A. Warda. Transition Met. Chem., 1997, 22, 433–440.
S. A. Warda. Acta Cryst., 1998, C54, 304–306.
J.-M. Xie, G.-Q. Zhao, X.-J. Lu, X.-M. Lu, and Y.-Z. Song. Acta Cryst., 2008, E64, m243.
K. Kralova, K. Kissova, O. Svajlenova, and J. Vanco. Chem. Papers, 2004, 58, 357–361.
S. S. Lakshmi and K. Geetha. J. Crys., 2016, 6078543.
M. El-Essawi et al. Synthesis and Crystal Structural Determination of dimethylpyrazole-N2)(N-salicylidenephenyl-alaninato-O,N,O′) Ethanol adduct In preparation.
F. Neese and F. Wenmohs. ORCA version 4.01 An ab initio, DFT and Semiempirical SCF-MO Package.
F. Neese. The ORCA program system. Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2012, 2, 73–78.
B. Mondal, F. Neese, and S. F. Ye. Inorg. Chem., 2016, 55, 5438–5444.
A. Kochem, E. Bill, F. Neese, and M. van Gastel. Chem. Comm., 2015, 51, 2099–2102.
http://www.nbo6.chem.wisc.edu
F. Weinhold and C. R. Landis. Chem. Educ. Res. Pract., 2001, 2, 91–104.
F. Weinhold, C. R. Landis, and E. D. Glendening. Int. Rev. Phys. Chem., 2016, 35, 399–440.
G. A. Andrienko. Chemcraft Molecular Visualization Program, version 1.8 (build 445). http://www.chemcraftprog.com..
J. E. Lennard-Jones. Proc. R. Soc. London, 1924, A106, 738, 463.
P. Eyland. http://www.insula.com.au/physics/1250/L6.html
Acknowledgments
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.
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Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 6, pp. 921–928.
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The authors declare that they have no conflict of interests.
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Massoud, R.A., Makhyoun, M.A. Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N2)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex. J Struct Chem 60, 882–889 (2019). https://doi.org/10.1134/S0022476619060027
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DOI: https://doi.org/10.1134/S0022476619060027