Literature DB >> 27796785

Planar aromaticity of D N h -symmetrical systems as a perturbed two-dimensional (2D) rigid rotor.

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


  7 in total

1.  Spherical aromaticity of fullerenes.

Authors:  M Bühl; A Hirsch
Journal:  Chem Rev       Date:  2001-05       Impact factor: 60.622

2.  Spherical Aromaticity of Inorganic Cage Molecules This work was supported by the Alexander von Humboldt Stiftung (Z. Chen), the Centre National de la Recherche Scientifique (H. Jiao), and the Fonds der Chemischen Industrie. We thank Prof. Dr. T. F. Fässler for his helpful discussion and reprints.

Authors:  Andreas Hirsch; Zhongfang Chen; Haijun Jiao
Journal:  Angew Chem Int Ed Engl       Date:  2001-08-03       Impact factor: 15.336

3.  Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ½) rule.

Authors:  Jordi Poater; Miquel Solà
Journal:  Chem Commun (Camb)       Date:  2011-09-27       Impact factor: 6.222

Review 4.  Spherical aromaticity: recent work on fullerenes, polyhedral boranes, and related structures.

Authors:  Zhongfang Chen; R Bruce King
Journal:  Chem Rev       Date:  2005-10       Impact factor: 60.622

5.  Cubic C8 : An Observable Allotrope of Carbon?

Authors:  Dmitry Sharapa; Andreas Hirsch; Bernd Meyer; Timothy Clark
Journal:  Chemphyschem       Date:  2015-05-26       Impact factor: 3.102

6.  From rare gas atoms to fullerenes: spherical aromaticity studied from the point of view of atomic structure theory.

Authors:  Markus Reiher; Andreas Hirsch
Journal:  Chemistry       Date:  2003-11-21       Impact factor: 5.236

7.  π aromaticity and three-dimensional aromaticity: two sides of the same coin?

Authors:  Jordi Poater; Miquel Solà; Clara Viñas; Francesc Teixidor
Journal:  Angew Chem Int Ed Engl       Date:  2014-09-15       Impact factor: 15.336

  7 in total

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