Sakti, Aditya Wibawa published the artcileRigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations, Quality Control of 622-40-2, the publication is Journal of Chemical Theory and Computation (2018), 14(1), 351-356, database is CAplus and MEDLINE.
Predicting pKa values for different types of amine species with high accuracy and efficiency is of critical importance for the design of high performance and economical solvents in carbon capture and storage with aqueous amine solutions In this study, we demonstrate that d.-functional tight-binding (DFTB) metadynamics simulations are a promising approach to calculate the free energy difference between the protonated and neutral states of amines in aqueous solution with inexpensive computational cost. The calculated pKa values were in satisfactory agreement with the exptl. values, the mean absolute deviation being only 0.08 pKa units for 34 amines commonly used in CO2 scrubbing. Such superior reproducibility and correlation compared to estimations by static quantum mech. calculations highlight the significant effect of dynamical proton transfer processes in explicit solvent mols. for the improvement of the estimation accuracy. Note that the accuracy of the estimated pKa might be dependent on the adopted systems, due to the limitation of the DFTB parameter.
Journal of Chemical Theory and Computation published new progress about 622-40-2. 622-40-2 belongs to alcohols-buliding-blocks, auxiliary class Morpholine,Alcohol, name is 2-Morpholinoethanol, and the molecular formula is C6H13NO2, Quality Control of 622-40-2.
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