Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity Descriptors.

ACS Omega · 2026 · PMC13177040 · PMID 42146242

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a clear trendno p-value reported

Analysis of Table S5 reveals a clear trend: molecules 2 , 7 , and 11 demonstrate the highest sensitivity, with S 1 energy variations exceeding 0.85 eV, whereas molecules 1 , 4 , and 12 yield more consistent results across functionals, with variations below 0.75 eV.

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