Liu Zeyu, Lu Tian, Yuan Aihua, Wang Xia, Chen Qinxue, Yan Xiufen
School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang, 212100, P. R. China.
Beijing Kein Research Center for Natural Sciences, Beijing, 100022, P. R. China.
Chem Asian J. 2021 Aug 16;16(16):2267-2271. doi: 10.1002/asia.202100589. Epub 2021 Jun 30.
Inspired by recent experimental observation of molecular morphology and theoretical predictions of multiple properties of cyclo[18]carbon, we systematically studied the photophysical and nonlinear optical properties of cyclo[2N]carbons (N=3-15) allotropes through density functional theory. This work unveils the unusual optical properties of the sp-hybridized carbon rings with different sizes. The remarkable size dependence of the optical properties of these systems and their underlying nature are profoundly explored, and the relevance between aromaticity and optical properties are highlighted. The extrapolation curves fitted for energy level of frontier molecular orbitals, maximum absorption wavelength, and (hyper)polarizability of considered carbon rings are presented, which can be used to reliably predict corresponding properties for arbitrarily large carbon rings. The findings in this study will facilitate the exploration of potential application of cyclocarbons in the field of optical materials.
受近期对环[18]碳分子形态的实验观察以及其多种性质的理论预测启发，我们通过密度泛函理论系统地研究了环[2N]碳（N = 3 - 15）同素异形体的光物理和非线性光学性质。这项工作揭示了不同尺寸的sp杂化碳环的异常光学性质。深入探讨了这些体系光学性质显著的尺寸依赖性及其内在本质，并突出了芳香性与光学性质之间的相关性。给出了所考虑碳环的前沿分子轨道能级、最大吸收波长和（超）极化率的拟合外推曲线，可用于可靠地预测任意大尺寸碳环的相应性质。本研究结果将有助于探索环碳在光学材料领域的潜在应用。
