Study of Sterically Crowded Alkanes: Assessment of Non-Empirical Density Functionals Including Double-Hybrid (Cost-Effective) Methods.

ABSTRACT: We theoretically study here the homolytic dissociation reactions of sterically crowded alkanes of increasing size, carrying three different (bulky) substituents such as tert-butyl, adamantyl, and [1.1.1]propellanyl, employing a family of parameter-free functionals ranging from semi-local, to hybrid and double-hybrid models. The study is complemented with the interaction between a pair of HC(CH₃)₃ molecules at repulsive and attractive regions, as an example of a system composed by a pair of weakly bound sterically crowded alkanes. We also assessed the effect of incorporating reliable dispersion corrections (i. e., D4 or NL) for all the functionals assessed, as well as the use of a tailored basis set (DH-SVPD) for non-covalent interactions, which provides the best trade

SUBMITTER: Maiz-Pastor P 

PROVIDER: S-EPMC11648831 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature