Theoretical and Computational Chemistry

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues

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Abstract

Inspired by recent experimental observation of molecular morphology and theoretical predictions of multiple properties of cyclo[18]carbon, we systematically studied 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 optical properties of these systems and its underlying natures 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 rings. The findings in this study will facilitate the exploration of potential application of the cyclocarbons in the field of optical material.

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The second version

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