| Literature DB >> 27796785 |
Denis S Tikhonov1,2.
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.Entities:
Keywords: Analogy between planar and spherical aromaticity; Energy levels; Perturbation theory; Rigid rotor
Year: 2016 PMID: 27796785 DOI: 10.1007/s00894-016-3146-2
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810