Abstract:In the present work,density functional theory and time-dependent density functional theory were employed to investigate the hydrogen-bonded charge transfer complex of 5-aminoquinoline (5AQ) and picric acid (PA) at B3LYP/6-31G(d,p) level in the gas phase as well as CHCl 3 . The geometrical parameters, optimization energies, interaction energies, frontier molecular orbitals (FMOs), and ground-state dipole moment were considered, which supported the stability of the complex. Hence, the theoretical study of the 5A… Show more
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