Spectral and conformational studies on 3-pyridinealdazine by DFT approach

Area of Science:

• Organic Chemistry
• Computational Chemistry
• Spectroscopy

Background:

• 3-Pyridinealdazine is a heterocyclic compound with potential applications.
• Understanding its molecular structure and properties is crucial for further research.

Purpose of the Study:

• To synthesize and characterize 3-Pyridinealdazine.
• To investigate its molecular conformation and electronic properties using theoretical methods.

Main Methods:

• Synthesis and characterization using FT-IR, 1H NMR, 13C NMR, and mass spectrometry.
• Theoretical calculations including geometry optimization, NBO, AIM analysis, and MEP surface evaluation.
• Density Functional Theory (DFT) with B3LYP/6-31G(d,p) basis set and Gaussian-03 package.

Main Results:

• Successful synthesis and characterization of 3-Pyridinealdazine.
• Determination of optimized geometry, HOMO-LUMO energies, and polarizability.
• Analysis of atomic and Mulliken charges, NBO, and AIM properties.
• Comparison of computed and observed 13C NMR data.

Conclusions:

• The study provides a comprehensive characterization of 3-Pyridinealdazine.
• Theoretical calculations confirm the molecular structure and offer insights into its electronic behavior.
• The findings contribute to the understanding of azine derivatives.