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A Carbon Is a Carbon Is a Carbon: Orbital-Free Simulations of Hydrocarbon Chemistry without Resort to Atom Types by Jicun Li; Xinrui Song; Pinyuan Li; Judith Herzfeld is a Chemistry article available to read on EtoBox.

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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 addition to three Cartesian coordinates. In spontaneously adapting to different environments, the spread provides a signature of electron stability, with more contracted clouds where the electron interactions are favorable and expanded clouds where electrons are less tightly held. In addition, the pair potentials provide insight into the subtle trade-offs that govern isomerizations and reactions.

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

Author

Jicun Li; Xinrui Song; Pinyuan Li; Judith Herzfeld

Publisher

American Chemical Society (ACS)

Published

2022

Language

EN

Field

Chemistry (Physical Sciences)