Related Experiment Video
Updated: May 25, 2026

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches
Published on: October 13, 2022
Modeling temperature dependency of amine basicity using PCM and SM8T implicit solvation models
Mayuri Gupta1, Eirik F da Silva, Hallvard F Svendsen
1Department of Chemical Engineering, Norwegian University of Science and Technology, Trondheim, Norway.
Abstract:
PCM and SM8T continuum solvation models are used to study the temperature dependency of a set of amines in the temperature range 273-393 K using density functional theoretical calculations. Gaseous phase calculations are done using B3LYP and M06 functionals at the 6-311++G(d,p) basis set level. pK(a) values calculated computationally are compared with experimental values in the given temperature region using both continuum solvation models. The continuum solvation models predict the temperature trends of pK(a) compared to experimental trends very nicely. Accurate pK(a) values at 298 K are however required as input to the model. The absolute values of pK(a) values are not reproduced well by these continuum solvation models, and a correction term is therefore introduced. A set of 10 amines, which have potential for CO(2) capture, and where also a large experimental data set of temperature dependent pK(a) values is available, were studied in this work. The temperature dependency of pK(a) values of amines provides a basis for selection for optimum solvents for postcombustion CO(2) capture processes.
More Related Videos
Related Concept Videos
Basicity of Aliphatic Amines
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates higher...
Basicity of Heterocyclic Aromatic Amines
Basicity of Aromatic Amines
Physical Properties of Amines
Chemical Shift: Internal References and Solvent Effects
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...

