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[Analysis Case] Calculation of Acid Dissociation Constant (pKa) Using Quantum Chemistry Calculations

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[Analysis Case] Calculation of Acid Dissociation Constant (pKa) Using Quantum Chemistry Calculations

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It is possible to predict the pKa of compounds with unknown pKa based on calibration curves created for each solvent and functional group!

Our organization conducts calculations of acid dissociation constants (pKa) using quantum chemistry. The acid dissociation constant (pKa) is one of the indicators that quantitatively represents the strength of an acid (the ease of proton dissociation). Knowing the pKa helps in estimating the solubility of compounds in relation to pH, their state, the ease of absorption of pharmaceuticals in the body, and pH buffering effects. Using the acid dissociation energy differences obtained from quantum chemical calculations and experimental pKa values, we create calibration curves for different solvents and functional groups, and present examples of studies investigating the impact of intramolecular hydrogen bonding on pKa. [Measurement Methods and Processing Methods] ■ Computational Science, AI, Data Analysis *For more details, please download the PDF or feel free to contact us.

Related Link - https://www.mst.or.jp/casestudy/tabid/1318/pdid/62…

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[Analysis Case] Calculation of Acid Dissociation Constant (pKa) by Quantum Chemistry Computation_C0671

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