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

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

The electronic structure of the (3,5-dimethylpyrazole-N 2 )(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 geome...

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Veröffentlicht in:Journal of structural chemistry 2019-06, Vol.60 (6), p.882-889
Hauptverfasser: Massoud, R. A., Makhyoun, M. A.
Format: Artikel
Sprache:eng
Schlagworte:
Atomic
Atomic/Molecular Structure and Spectra
Band theory
Chemistry
Chemistry and Materials Science
Coordination compounds
Copper
Copper compounds
Electronic structure
Ethanol
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Physical Chemistry
Potential energy
Solid State Physics
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Zusammenfassung:The electronic structure of the (3,5-dimethylpyrazole-N 2 )(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.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476619060027