English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Despite being at the heart of chemical thought, the curly arrow notation of reaction mechanisms has been treated with suspicion—the connection with rigorous molecular quantum mechanics being unclear. The connection requires a view of the wavefunction that goes beyond molecular orbitals and rests on the most fundamental property of electrons. The antisymmetry of electronic wavefunctions requires that an  N -electron wavefunction repeat itself in 3 N  dimensions, thus exhibiting tiles. Inspection of wavefunction tiles permits insight into structure and mechanism. Here, we demonstrate that analysis of the wavefunction tile along a reaction coordinate reveals the electron movements depicted by the curly arrow notation for several reactions. The Diels–Alder reaction is revealed to involve the separation and counter propagation of electron spins. This unprecedented method of extracting the movements of electrons during a chemical reaction is a breakthrough in connecting traditional depictions of chemical mechanism with state-of-the-art quantum chemical calculations.

Calculating curly arrows from ab initio wavefunctions