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- W2022090910 abstract "The ionisation state of a compound is a key parameter influencing the compound's activity as a drug, metabolite, pollutant, or other active chemical agent. Sulfhydrol compounds (thiols) tend to be considerably more acidic than their hydroxyl (alcohol) analogues. In this report, quantum chemical approaches previously used for the estimation of the aqueous pKas of alcohols are applied to the estimation of the acidities of thiols. Acidity estimates obtained from the general-purpose SPARC calculational programme (S.H. Hilal, S.W. Karickhoff, and L.A. Carreira, Quant. Struct.-Act. Relat. 14, 348 (1995)) and the ACD/Labs PhysChem Suite v12 programme package are employed as benchmarks. Quantum chemical calculations were performed using both the semiempirical RM1 method and the density functional theory B3LYP/6-31+G* method. The effectiveness of the SM5.4 and SM8 solvent models in estimating the aqueous-phase acidities was also evaluated. All of the approaches examined demonstrated strong correlations with the ex..." @default.
- W2022090910 created "2016-06-24" @default.
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- W2022090910 date "2013-08-06" @default.
- W2022090910 modified "2023-09-25" @default.
- W2022090910 title "Theoretical estimation of the aqueous pKas of thiols" @default.
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- W2022090910 doi "https://doi.org/10.1080/00268976.2013.818728" @default.
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