A Carbon Is a Carbon Is a Carbon: Orbital-Free Simulations of Hydrocarbon Chemistry without Resort to Atom Types.

ABSTRACT: Semiclassical electrons (aka Lewis dots) have been a mainstay of chemists' thinking about molecular structure, polarizability, and reactivity for over a century. This utility has motivated the development of a corresponding quantitative description. Here we devise pairwise potentials that describe the behavior of valence electron pairs in hydrocarbons, including those in single, double, bridge, and bent bonds of linear, branched, and cyclic compounds, including anionic and cationic states. Beyond predicting structures and energies, the new subatomistic force field, dubbed LEWIS-B, efficiently simulates carbocation addition to a double bond and cation migration to a neighboring carbon. A crucial feature of the semiclassical electrons is variable spread, a fourth degree of freedom in additio

SUBMITTER: Li J 

PROVIDER: S-EPMC9677428 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature