Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions.

ABSTRACT: Solvation has profound effects on the behaviour of supramolecular systems, but the effects can be difficult to predict even at a qualitative level. Functional group interaction profiles (FGIPs) provide a simple visual method for understanding how solvent affects the free energy contribution due to a single point interaction, such as a hydrogen bond, between two solute functional groups. A generalised theoretical approach has been developed, which allows calculation of FGIPs for any solvent or solvent mixture, and FGIPs for 300 different solvents have been produced, providing a comprehensive description of solvent effects on non-covalent chemistry. The free energy calculations have been validated using experimental measurements of association constants for hydrogen bonded complexes in multi

SUBMITTER: Driver MD 

PROVIDER: S-EPMC8159447 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature