|
Abstract
|
Charge transfer complexes (CTCs) are widely used in electrical, medicinal, optoelectronic, and other fields. Melamine
(MA) as an acceptor and picric acid/quinol (PA/QL) as a donor form [MA(PA)2 ] and [MA(QL) 2 ] proton CTCs. Density
functional theory (DFT) was used to investigate the structural properties of these compounds, allowing a more detailed view
of intermolecular interactions in CTCs. The structural, optical, and electric properties of titled CTCs based on melamine
were investigated using DFT at the B3LYP level with the 6-311G (d, p) basis sets. The frontier molecular orbitals, energy
gap (ΔE H-L ), electronegativity (χ), global softness (S), and global electrophilicity index (ω) parameters were obtained to
investigate the chemical reactivity of CTCs. The simulated and experimental FTIR and UV–Vis spectra were compared. The
reduced density gradient (RDG), natural bonding orbital (NBO), and molecular electrostatic potential (MEP) surfaces were
investigated to understand intermolecular interactions. Recent calculation evidence deepens the understanding of CTCs, and
their new applications are being exploited.
|