A Theoretical Study of Positively Curved Circulenes Embedded with Five-Membered Heterocycles: Structures and Inversions

A Theoretical Study of Positively Curved Circulenes Embedded with Five-Membered Heterocycles: Structures and Inversions

Recently, polycyclic arenes with positive curvature have gained increasing significance in the field of material chemistry. This study specifically explores the inversion barriers of a series of positively curved circulenes by using five-membered heterocycles integrated into the backbone of primitiv...

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Bibliographic Details
Main Authors: Yijian Ma, Tianle Dai, Chengshuo Shen
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Molecules
Subjects:
positive curvature
circulene
polycyclic arene
DFT calculation
Online Access:https://www.mdpi.com/1420-3049/29/22/5335
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