Email this article Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N2)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex
- Authors: Massoud R.A.1, Makhyoun M.A.1
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Affiliations:
- Department of Chemistry, Faculty of Science
- Issue: Vol 60, No 6 (2019)
- Pages: 882-889
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/162126
- DOI: https://doi.org/10.1134/S0022476619060027
- ID: 162126
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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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About the authors
R. A. Massoud
Department of Chemistry, Faculty of Science
Email: makhyoun2@yahoo.com
Egypt, Alexandria
M. A. Makhyoun
Department of Chemistry, Faculty of Science
Author for correspondence.
Email: makhyoun2@yahoo.com
Egypt, Alexandria
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