Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity
1Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, 36036-330, Minas Gerais, Brazil.
ACS Omega
|May 18, 2026
Summary
This study computationally investigates 12 diaryl sulfide derivatives using density functional theory (DFT). Molecule 8 is most stable, while molecule 1 shows highest electrophilicity, offering insights into diaryl sulfide properties.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Diaryl sulfides possess unique electronic properties due to sulfur's lone pairs and aromatic π-systems.
- Understanding these properties is crucial for developing novel materials and chemical processes.
Purpose of the Study:
- To conduct a comprehensive computational study on 12 diaryl sulfide derivatives.
- To evaluate the performance of nine density functional theory (DFT) functionals for predicting molecular properties.
Main Methods:
- Density Functional Theory (DFT) calculations were employed for 12 diaryl sulfide derivatives.
- Geometric parameters, dipole moments, transition energies, ionization potentials, and electron affinities were computed.
- DFT results were benchmarked against high-level DLPNO-CCSD-(T)/cc-pVTZ calculations.
Main Results:
- Molecule 8 demonstrated the highest stability with a HOMO-LUMO gap of 4.358 eV.
- Molecule 1 exhibited the greatest electrophilicity, calculated at 6.931 eV.
- B1LYP and B3LYP functionals showed high accuracy for dipole moment calculations, while TPSSh and B3PW91 were recommended for transition energies.
Conclusions:
- The study provides a reliable computational framework for diaryl sulfide research.
- Specific DFT functionals are recommended for accurate prediction of different molecular properties.
- Findings guide future experimental and computational investigations of diaryl sulfides.
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