Theoretical Investigations of Bioactive Substituted 2-Amino-3,5-dicarbonitrile-6-thiopyridine Derivatives

Abstract

This study utilizes the density functional theory (DFT) (B3LYP method and 6–31 + G* basis set)-based method to theoretically investigate substituted 2-amino-3,5-dicarbonitrile-6-thiopyridine derivatives within a prevalent multicomponent reaction involving aldehyde, malononitrile, and thiophenol. Various reactivity descriptors, including frontier molecular orbitals, dipole moment, polarizability, and molecular electrostatic potential, are computed to understand the variations in reactivity and stability of these compounds. The results demonstrate the reliability of DFT-derived descriptors in predicting chemical reactivity and provide valuable insights for further research and practical applications in the field of chemical reactivity and reaction mechanisms. Geometric parameters, along with thermodynamic variables, such as standard enthalpies (ΔH), entropies (ΔS), Gibbs free energy (ΔG), and global reactivity descriptors (ionization potential (I), electron affinity (A), chemical hardness (η), softness (σ), global softness (S), chemical potential (μ), global electrophilicity (ω), and nucleophilicity index (N), are calculated to gain insight into the dynamics of these interactions and variations in reactivity and stability.