Planar aromaticity of DNh-symmetrical systems as a perturbed two-dimensional (2D) rigid rotor |
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Authors: | Denis S. Tikhonov |
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Affiliation: | 1.Universit?t Bielefeld, Lehrstuhl für Anorganische Chemie und Strukturchemie,Bielefeld,Germany;2.Department of Physical Chemistry, M. V. Lomonosov Moscow State University,Moscow,Russia |
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Abstract: | Energy levels for D N h -symmetrical cyclic polyenes with planar aromaticity were obtained using two-dimensional (2D) rigid rotor as the zeroth approximation. The addition of nuclei was simulated by the cosine-type potential and treated at the first-order perturbation theory. The result is qualitatively equivalent to that obtained using Hückel’s molecular orbital theory. As an addition, the energetic shift between σ and π orbitals is obtained using the model of electron oscillating around the center of a positively charged ring. |
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