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Abstract
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Abstract
Context Currently, the study of charge transfer (CT) is significant and has attracted the attention of many researchers. The
unique physical and chemical properties and wide range of applications have made charge transfer complexes (CTCs) a
popular area of research. Thus, the designation of good components for creating CTCs with stable chemical bonds is very
valuable. Quantum theoretical calculations are useful for studying three-centered intramolecular hydrogen bonding in organic
molecules. Given that no computational study has been performed on the interaction between p-phenylenediamine (PPD,
electron donor) and picric acid (PA, electron acceptor) until now, the UV-visible and IR spectra analysis, parameters such
as natural charge (NBO), thermodynamic parameters like interaction energy (ΔE°), standard enthalpies (ΔH°), entropies
(ΔS°), Gibbs free energy (ΔG°), and frontier molecular orbitals (FMOs) of the hydrogen bond (HB)-CTC were investigated
by theoretical calculations (B3LYP method and 6-311G (d, p) basis sets). Molecular properties such as ionization potential
(I), electron affinity (A), chemical hardness (η), electronic chemical potential (μ), and electrophilicity (ω) are obtained for
the HB-CTC. The investigation focused on understanding intermolecular interactions using the reduced density gradient
(RDG) and molecular electrostatic potential (MEP) surfaces. New calculations provide further insight into CTCs, and their
potential for new applications is being explored.
Methods The DFT calculations were performed using the Gaussian09 program package. The molecular structure and the
optimum energy were evaluated using the GaussView 6 program. The electronic properties and spectral characteristics of the
complex were analyzed using the B3LYP functional with a 6-311G (d, p) basis set. The thermodynamic functions, interaction
energy (ΔE°), enthalpy (ΔH°), entropy (ΔS°), Gibbs free energy (ΔG°), and equilibrium constant were investigated via the
vibratio
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