ArticleACS omega2026
Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity Descriptors.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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1 citing paper in PubMed.
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1 author.
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Abstract
Diaryl sulfides, characterized by a sulfur atom bonded to two aryl groups, exhibit distinctive electronic properties arising from the interplay between the delocalized π-system of the aromatics and the lone pairs on sulfur. We report the first comprehensive computational study of 12 diaryl sulfide (DS12) derivatives using nine density functional theory (DFT) functionals. Their geometric parameters (bond distances, angles, and torsion angles), dipole moments, vertical transition energies, and thermochemical properties (ionization potentials and electron affinities) were computed. In the absence of experimental data, the DFT results were benchmarked against high-level DLPNO-CCSD-(T)/cc-pVTZ calculations. The analysis reveals that molecule
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