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<p>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)<sub>2</sub>] and [MA(QL)<sub>2</sub>] 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<sub>H-L</sub>), 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.</p>

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A computational perspective on the changes made in the structural, optical, and electronic properties of melamine and picric acid/quinol with the formation of charge transfer complexes

  • 期刊论文

  • 发表日期：

    2025年4月29日

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  • Vahideh Hadigheh Rezvan,
  • Samaneh Barani Pour,
  • Nasrin Jabbarvand Behrooz,
  • Jaber Jahanbin Sardroodi

摘要

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 (ΔEH-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.