Tikhonov Denis S
Universität Bielefeld, Lehrstuhl für Anorganische Chemie und Strukturchemie, Universitätsstrasse 25, 33615, Bielefeld, Germany.
Department of Physical Chemistry, M. V. Lomonosov Moscow State University, GSP-1, 1-3 Leninskiye Gory, 119991, Moscow, Russia.
J Mol Model. 2016 Nov;22(11):283. doi: 10.1007/s00894-016-3146-2. Epub 2016 Oct 29.
Energy levels for D -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.
使用二维（2D）刚性转子作为零级近似，获得了具有平面芳香性的D -对称环状多烯的能级。通过余弦型势模拟原子核的添加，并在一级微扰理论下进行处理。结果在定性上与使用休克尔分子轨道理论得到的结果相当。此外，利用电子在带正电环中心周围振荡的模型获得了σ和π轨道之间的能量位移。
