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

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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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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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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Alexandria University, Alexandria, Egypt

    R. A. Massoud & M. A. Makhyoun

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  1. R. A. Massoud
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  2. M. A. Makhyoun
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Corresponding author

Correspondence to M. A. Makhyoun.

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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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