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

doi:10.1016/j.heliyon.2024.e24472

Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital

Heliyon. 2024 Jan 10;10(2):e24472. doi: 10.1016/j.heliyon.2024.e24472. eCollection 2024 Jan 30.

Authors

E H El-Mossalamy¹, Nouf F Al-Harby², S Abdel Aal^{1

2}, N M Ali¹, M El-Desawy³, Mahmoud M Elewa⁴, Mervette El Batouti⁵

Affiliations

¹ Chemistry Department, Faculty of Science, Benha University, Benha, Egypt.
² Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia.
³ Nuclear Physics Department, Nuclear Research Centre, AEA, 13759 Cairo, Egypt.
⁴ Arab Academy for Science, Technology and Maritime Transport, Alexandria P.O. Box 1029, Egypt.
⁵ Chemistry Department, Faculty of Science, Alexandria University, Alexandria 21526, Egypt.

Abstract

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.

Keywords: 1,3,5-Triazine; HOMO; Hardness (η); IR,1H NMR spectral studies; LUMO; Molecular structure; PM3 semi-empirical calculation; Uv–vis.