Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital
E.H. El-Mossalamy,
Nouf F. Al-Harby,
S. Abdel Aal,
N.M. Ali,
M. El-Desawy,
Mahmoud M. Elewa,
Mervette El Batouti
Affiliations
E.H. El-Mossalamy
Chemistry Department, Faculty of Science, Benha University, Benha, Egypt
Nouf F. Al-Harby
Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia; Corresponding author.
S. Abdel Aal
Chemistry Department, Faculty of Science, Benha University, Benha, Egypt; Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia
N.M. Ali
Chemistry Department, Faculty of Science, Benha University, Benha, Egypt
M. El-Desawy
Nuclear Physics Department, Nuclear Research Centre, AEA, 13759 Cairo, Egypt
Mahmoud M. Elewa
Arab Academy for Science, Technology and Maritime Transport, Alexandria P.O. Box 1029, Egypt
Mervette El Batouti
Chemistry Department, Faculty of Science, Alexandria University, Alexandria 21526, Egypt
Context hydrazine compounds based on 1,3,5-triazine were synthesised and their molecular structures were characterised by elemental analysis, Electronic, IR and 1H NMR spectra. The spectral behaviour of the newly prepared compounds in organic solvents of different polarities was extensively studied and correlated to the molecular structure. In this study, 1,3,5-Triazine derivatives (L1, L6, L7, L8) have been subjected to theoretical studies using the Semi-empirical PM3 quantum chemical method. The physical-chemical properties of some Hydrazone derivatives are determined theoretically. The molecular geometry, the Highest Occupied Molecular Orbital (HOMO) - Lowest Unoccupied Molecular Orbital (LUMO) energy gap, molecular hardness (η), ionisation energy (IE), Electron affinity and total energy were analysed, and applications as biological effects were done.
