Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital

Area of Science:

• Organic Chemistry
• Computational Chemistry
• Spectroscopy

Background:

• Hydrazine compounds based on 1,3,5-triazine are of interest.
• Characterization and spectral behavior in various solvents were previously studied.
• Understanding structure-property relationships is crucial for developing new compounds.

Purpose of the Study:

• Synthesize and characterize novel 1,3,5-triazine hydrazine derivatives.
• Investigate the spectral behavior of these compounds in different organic solvents.
• Perform theoretical studies to analyze physical-chemical properties and potential applications.

Main Methods:

• Synthesis of 1,3,5-triazine hydrazine derivatives.
• Characterization using elemental analysis, Electronic, IR, and 1H NMR spectroscopy.
• Theoretical analysis using the Semi-empirical PM3 quantum chemical method.

Main Results:

• Successful synthesis and characterization of new 1,3,5-triazine derivatives (L1, L6, L7, L8).
• Detailed analysis of spectral behavior correlated with molecular structure.
• Theoretical determination of molecular geometry, HOMO-LUMO energy gap, hardness, ionization energy, electron affinity, and total energy.

Conclusions:

• The synthesized 1,3,5-triazine derivatives exhibit distinct spectral properties.
• Theoretical calculations provide insights into their electronic structure and physical-chemical properties.
• These compounds show potential for applications, including biological effects.