Literature DB >> 18373365

A simple method for estimating the superaromatic stabilization energy of a super-ring molecule.

Jun-Ichi Aihara1.   

Abstract

A simple graph-theoretical method is proposed for readily estimating the degree of extra stabilization due to macrocyclic conjugation (superaromaticity). This method is based theoretically on the concept of circuit resonance energy previously defined for cyclic pi systems. We confirmed that kekulene and related super-ring molecules are essentially nonsuperaromatic, with very small superaromatic stabilization energies.

Entities:  

Year:  2008        PMID: 18373365     DOI: 10.1021/jp7103006

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  2 in total

1.  Macrocyclic conjugation in N-fused porphyrins and related species.

Authors:  Jun-ichi Aihara; Masakazu Makino
Journal:  J Mol Model       Date:  2009-05-08       Impact factor: 1.810

2.  Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization.

Authors:  Anja Haags; Alexander Reichmann; Qitang Fan; Larissa Egger; Hans Kirschner; Tim Naumann; Simon Werner; Tobias Vollgraff; Jörg Sundermeyer; Lukas Eschmann; Xiaosheng Yang; Dominik Brandstetter; François C Bocquet; Georg Koller; Alexander Gottwald; Mathias Richter; Michael G Ramsey; Michael Rohlfing; Peter Puschnig; J Michael Gottfried; Serguei Soubatch; F Stefan Tautz
Journal:  ACS Nano       Date:  2020-11-13       Impact factor: 18.027

  2 in total

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