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 structure and stability of a new family of heterocyclic [ n ]circulenes C  n  N  n  Y  n   ( n  = 8–10; Y = N, P, As, BF 2 , AlF 2 , GaF 2 ) have been computationally studied using density functional theory (DFT) B3LYP/6-311G* calculations. The geometry of the compounds is determined by the balance of steric factors and effects of aromatic π-electron delocalization depending on the electronegativity of heteroatoms. An increase in the bulkiness of peripheral atoms Y and enlargement of the inner C  n   cycle leads to the gradual transformation of the bowl-shaped circulene structure (Y = N, BF 2 ) to planar and then saddle-shaped forms (Y = P, As, AlF 2 , GaF 2 ). The calculations performed manifest stabilization of the heteroannulated circulenes ensured by the strong aromatic character of the conjugated five-membered rings fringing the central non-aromatic or antiaromatic [8–10] annulene rings.

Structure and stability of the heteroannulated [8–10]circulenes: A quantum-chemical study