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

+ was practically inexistent during the dynamics. Despite the concerted path (H2O dissociation and CH3 migration) not being an IRC (intrinsic reaction coordinate) path in AM1-PES, a statistically significant number of trajectories involved this path. As for the Diels-Alder reaction, even when started from a symmetric transition state using the spin restricted AM1 wavefunction, the dynamics yielded a significant number of trajectories that followed asymmetric, i.e. non-IRC, paths toward cyclohexene, independent of the initialization approach. It is noteworthy that all these asymmetric path trajectories led to a concerted reaction mechanism.

A direct dynamics study of protonated alcohol dehydration and the Diels-Alder reaction