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  • Article title
  • Abstract
  • Keywords
  • 1. Introduction
  • 2. Material and methods
  • 3. Results and discussion
    • 3.1. Geometric parameters
    • 3.2. IP, EA, and reorganization energy
    • 3.3. Mulliken charge
    • 3.4. Charge transfer rate (K)
    • 3.5. Global electrochemical potential (μ) and hardness (η)
    • 3.6. Frontier molecular orbitals (HOMO–LUMO)
    • 3.7. Bandgap energy
    • 3.8. Molecular electrostatic potential
    • 3.9. Absorption Spectra
  • Conclusions
  • Acknowledgments
  • Author contributions
  • References
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