Interesting Aromaticity of Franck–Condon Excited States of Cyclo[16]Carbon

作者：Yang Wu, Jingbo Xu, Xiufen Yan, Mengdi Zhao, Zeyu Liu, Tian Jian Lu · 发表于：Chemistry - A European Journal · 年份：2025 · DOI：10.1002/chem.202404138 · 被引用次数：9 · 研究领域：Synthesis and Properties of Aromatic Compounds、Advanced NMR Techniques and Applications、Molecular spectroscopy and chirality

Abstract Inspired by the realization of cyclo[16]carbon (C 16 ) and driven by curiosity about its properties in excited states, a comprehensive theoretical study was conducted on the aromatic characteristics in the Franck–Condon states of C 16 . This work demonstrates that at the ground‐state ( S 0 state) geometry, C 16 exhibits aromaticity not only in the triplet states ( T 1(in→out) , T 2(out→out) , and T 3(in→in) ), but also more prominently in the quintet state ( Q 1 state), and different electronic transition modes result in different essential sources of aromaticity for each excited state. Quantitatively, C 16 is about three times more aromatic in the quintet state than in the triplet states. These conclusions are supported by multiple robust indicators such as atomic force, induced current, and magnetic shielding, from qualitative, quantitative, and graphical perspectives.