Distinction and Quantification of Noncovalent Dispersive and Hydrophobic Effects.

ABSTRACT: The possibilities of comparing computational results of noncovalent interactions with experimental data are discussed, first with respect to intramolecular interactions. For these a variety of experimental data such as heats of formation, crystal sublimation heats, comparison with energy minimized structures, and spectroscopic data are available, but until now largely have not found widespread application. Early force field and QM/MP2 calculations have already shown that the sublimation heats of hydrocarbons can be predicted with an accuracy of ±1%. Intermolecular interactions in solution or the gas phase are always accompanied by difficult to compute entropic contributions, like all associations between molecules. Experimentally observed T∆S values contribute 10% to 80% of the total ∆G, d

SUBMITTER: Schneider HJ 

PROVIDER: S-EPMC11013637 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature