Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies
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Abstract
Recently, much attention has been focused on the design and synthesis of molecules with aromatic Möbius topology. One of the most promising applications is the manufacture of Hückel-to-Möbius topological optical switches with high nonlinear optical properties. In this work, we evaluate the electronic and vibrational contributions to static and dynamic nonlinear optical properties of the <i>C</i><sub>S</sub> Hückel and <i>C</i><sub>2</sub> Möbius topologies synthesized by Herges and co-workers (Ajami, D. et al.<i> Nature</i> <b>2003</b>, <i>426</i>, 819). Calculations are performed at the HF, B3LYP, BHandHLYP, BMK, M052X, CAM-B3LYP, and MP2 levels with the 6-31+G(d) basis set. Our results conclude that the BHandHLYP, M052X, and CAM-B3LYP methods correctly reproduce the X-ray crystal structure and provide similar nonlinear optical properties