Some quantum chemical calculations for succinic hydrazide and its complex with copper chloride salt | ||
| Mansoura Journal of Chemistry | ||
| Volume 52, Issue 2, May 2021, Pages 14-22 PDF (1.32 M) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/mjcc.2021.412195 | ||
| Authors | ||
| Mohamed M. El-Defraway* ; Esam A. Gomaa; Shereen. E. Salem; Noha. M. Mohamed | ||
| Chemistry Department, Faculty of Science, Mansoura University | ||
| Abstract | ||
| The Gaussian 09 calculations set was applied for the calculation of vibrational modes, frequencies, force constant, normal moles and reduced mass. Vibrational analysis is carried out when the first derivatives of energy with respect to displacement of atoms is zero. In order to do that, the geometry used for vibrational analysis must be optimized while in other geometries were not valid. All the vibrations were done for succinic hydrazide and its complex with copper chloride salt. The calculated energy gap indicating better conduction of the complex than the succinic hydrazide ligand used. It was observed that the different theoretical data proved a little activity of the complex used. | ||
| Keywords | ||
| MEP; Electron density; Energy gap | ||
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