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

The mechanism of the Diels–Alder reactions between perfluorobicyclo[2.2.0]hex-1(4)-ene ( 1a ) and bicyclo[2.2.0]hex-1(4)-ene ( 1b ) with benzene ( 2a ) and naphthalene ( 2b ) has been studied within the density functional theory at the MPWB1K/6-311G(d,p) level. The bonding pattern in these reactions is analyzed in the topology of the electron localization function within the bonding evolution theory perspective. The bonding electron density changes along the reaction paths reveal that the C–C bond formation takes place through a synchronous and non-concerted one-step mechanism and proceeds with a moderate activation energy. The reactivity order with  1a  is  2a – 2b . The reactions begin by the rupture of the double bond in the strained  1a-b  molecules, and then two  pseudoradical  centers at the  1a-b  fragments are created. Finally, at the same time, two new single bonds are formed in the cycloaddition products. The TSs proceed with high global electron density transfer providing a polar character at these reactions.

Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study