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

B3LYP density functional treatment is reported for the [3]- to [6]-radialene. For the first two molecules the corresponding D nh  symmetry resulted from the treatment. For the [5]-radialene, the completely planar D 5h  structure was found energetically a non-minimal configuration showing two imaginary vibrations. An almost planar C 1  structure of [5]-radialene emerged as the stable species. As for [6]-radialene, the planar D 6h  structure proved to be a non-minimal structure too, showing three imaginary vibrations. The D 3d  chair form was most stable, followed by a twisted boat form of the molecule. The chair form of [6]-radialene was more stable than the twist boat form by 0.9 kcal/mol. Variation of the bond lengths, of A 1g  (ν CC  and ν CH ) vibration frequencies as well as of the total (ρ tot ) and σ (ρ σ  ) electron densities for the four molecules, compared with those of ethylene, is discussed. To explain the results, a bonding model for the radialene rings is suggested, which assumes an sp hybridization of the ring atoms in [3]- and [4]-radialenes going over to sp 2  hybridization in [5]- and [6]-radialenes.

Bonding, Electron Densities and Vibration Frequencies of [3]-, [4]-, [5]- and [6]-Radialenes; a B3LYP Density Functional Study