ArticleJournal of molecular modeling2026
Unveiling the effects of tautomerism, pH, and solvation on the UV/Vis spectrum of sulfapyridine: a joint theoretical and experimental study.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextSulfapyridine (SPY) is a sulfonamide frequently detected as contaminant in aquatic environments, largely due to incomplete metabolism and its extensive use in livestock production and other anthropogenic activities. The spectroscopic properties of SPY are strongly influenced by prototropic tautomerism, pH conditions, and solvation effects. Herein, a joint theoretical-experimental study investigates the ultraviolet/visible (UV/Vis) electronic absorption spectra of SPY and its sulfonimide tautomer (TAUT) across different protonation states. Energetic analyses using a hybrid cluster-continuum (HCC) solvation approach reveal that TAUT forms predominate in aqueous solution. Hybrid solvation significantly lowers the tautomerization barriers (from 37.1 to 10.4 kcal.mol
methodsConformational analyses are carried out at the GFN2-xTB/GBSA level (CREST). Cluster structures from SOLVATOR, with posterior geometry optimizations and vibrational frequency calculations, are achieved at the GFN2-xTB/ALPB level in water (ORCA 6.0.1). DFT calculations are performed at the PBE-D3/cc-pVTZ/PCM level (Gaussian 09) for providing equilibrium geometries for the lowest-energy conformers. Improved single-point energies are retrieved from CAM-B3LYP-D3(BJ)/def2-QZVPP/SMD calculations, while TD-DFT data reached at the CAM-B3LYP/def2-TZVP/C-PCM level are employed for UV/Vis spectra simulation (ORCA 5.0.4).
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