Author(s)

Camara Tchambaga Etienne^1*, Sangare Kassoum², Dosso Ouehi¹, Ablo Evrard^1,3, Sekou Diomande², Souleymane Coulibaly^1*, Siomenan Coulibali¹

¹Laboratoire de Constitution et de Réaction de la Matière (LCRM) de l’UFR SSMT, Université Félix Houphouët-Boigny, Abidjan, Côte d’Ivoire.
²Département des Sciences et Technologies Agro-industrielles (STAgI), UFR Agriculture, ressources halieutiques et agro-industrie (ARHAI), Université de San Pedro, San Pedro, Côte d’Ivoire.
³Laboratoire des Procédés Industriels de Synthèse, de l’Environnement et des Énergies Nouvelles (LAPISEN), Institut National Polytechnique FélixHouphouët-Boigny, Yamoussoukro, Côte d’Ivoire.

The reactivity and stability of seventeen (17) imidazo [1,2-a]pyridine N-acylhydrazone derivatives were investigated using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electrostatic potential (MEP) and determination of the dual descriptor revealed that in most cases, the nitrogen atoms of the 6-πelectron conjugation, the oxygen, and the sulfur atom are nucleophilic site. Chemical reactivity of the compounds was assessed through analysis of frontier molecular orbitals (HOMO and LUMO), energy gap ($\text{Δ}ℰ$ ), chemical hardness (η), and the softness (S). Consequently, the compound 9e exhibited the lowest reactivity, least electron donating, and the highest stability. This comprehensive study offers valuable insights into the chemical behavior of these derivatives, crucial for further exploration and potential applications.

N-Acylhydrazones, Imidazo [1, 2-a] Pyridine, DFT, Molecular Electrostatic Potential, Reactivity, Stability

Etienne, C. , Kassoum, S. , Ouehi, D. , Evrard, A. , Diomande, S. , Coulibaly, S. and Coulibali, S. (2024) Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory. Computational Chemistry, 12, 1-23. doi: 10.4236/cc.2024.121001.