Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

• DOI: 10.1016/j.heliyon.2021.e07531
• Publication Date: 2021-07-10T05:15:03Z
• Authors: Obieze C. Enudi; Hitler Louis; Moses M. Edim; John A. Agwupuye; Francis O. Ekpen; Emmanuel A. Bisong; Patrick M. Utsu
• Keywords: Natural bond orbital; Endothermic process

<h2>Abstract</h2> The inter-fragment interactions at various binding sites and the overall cluster stability of quinolone (QNOL), cinnoline (CNOL), quinazoline (QNAZ), quinoxaline (QNOX) complexes with H₂O were studied using density functional theory (DFT) approach. adsorption H-bond energies, energy decomposition mechanism was considered to determine relative stabilization status clusters. Scanning tunneling microscopy (STM), natural bonding orbitals (NBO) charge expose electronic distribution interaction between fragments. feasibility formations also by considering their thermodynamic properties. Results from studies confirmed actual molecules on studied, QNOX clusters exhibiting best adsorptions. Charge analysis (CDA) revealed significant transfer substrate fragment in most complexes, except QNOL, CNOL QNAZ position 4, where much charges are back-donated substrate. O---H bonds discovered be stronger than counterpart N---H whilst polarity indices as more polar covalent bonds. Thermodynamic considerations that formation process all endothermic (+ve Δ<i>H</i>_f) non-spontaneous Δ<i>G</i>_f).