%0 Journal Article
%T Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine <i>N</i>-<i>Acylhydrazone</i> Derivatives Using Density Functional Theory
%A Camara Tchambaga Etienne
%A Sangare Kassoum
%A Dosso Ouehi
%A Ablo Evrard
%A Sekou Diomande
%A Souleymane Coulibaly
%A Siomenan Coulibali
%J Computational Chemistry
%P 1-23
%@ 2332-5984
%D 2024
%I Scientific Research Publishing
%R 10.4236/cc.2024.121001
%X The reactivity and stability of seventeen (17) imidazo [1,2-a]pyridine <i>N</i>-<i>acylhydrazone</i> 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-&#960;electron 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 (<math display='inline' xmlns='http://www.w3.org/1998/Math/MathML'>
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), chemical hardness (<i>&#951;</i>), and the softness (<i>S</i>). Consequently, the compound <b>9e</b> 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.
%K <i>N</i>-<i>Acylhydrazones</i>
%K Imidazo [1
%K 2-a] Pyridine
%K DFT
%K Molecular Electrostatic Potential
%K Reactivity
%K Stability
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=134250