Abstract
The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were modeled using a modified united-atom force field. The successful application of these solvation models in calculating ketone–water partition coefficients of a large number of solutes supports the validation and benchmarking reported here.
Highlights
The calculation of solvation free energy (SFE) is one of the cornerstones in chemistry, biology, and drug development efforts
Theoretical methods of calculation of SFEs have been developed over the years and are validated against experimental solvation free energy databases [1,2,3]
We have benchmarked the performance of the 3D-RISM-KH molecular solvation theory in predicting the solvation free energy of organic solutes in liquid aliphatic ketones, butanone (MEK), methyl isobutyl ketone (MIBK), and cyclohexanone (CyO) using the united-atom amber force field parameters
Summary
The calculation of solvation free energy (SFE) is one of the cornerstones in chemistry, biology, and drug development efforts. Theoretical methods of calculation of SFEs have been developed over the years and are validated against experimental solvation free energy databases [1,2,3]. A simplified mathematical construct is needed to obtain the total and direct correlation functions to help integrate an infinite chain of inter- and intramolecular interactions and to impose a set of consistency conditions of the path-independent chemical potential μ. A closure relation helps simplifying mathematical and computational requirements in calculating the bridging function. One way to correct the Gaussian fluctuation solvation free energy (∆GGF ) to get correct correlation to experimental data is to use a “universal correction” scheme using the 3D-RISM computed PMVs as [31]:. We have selected four aliphatic liquid ketones to standardize application in free energy calculation with the 3D-RISM-KH theory. We have chosen four different aliphatic ketones, viz. acetone, butanone (methyl ethyl ketone), methyl isobutyl ketone (4-Methyl-2-pentanone), and cyclohexanone in this study due to the availability of a sufficient number of experimental solvation energy data to calibrate 3DRISM-KH calculations and to further validate the results against experimental ketone-water partition coefficient calculations
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
