Issue 12, 2000
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Twist localisation in single, double and triple twisted Möbius cyclacenes†

Sonsoles Martín-Santamaríaa  and  Henry S. Rzepa*a  

* Corresponding authors

a Department of Chemistry, Imperial College of Science, Technology and Medicine, London, UK

Abstract

The AM1 and ab initio calculated geometries of Möbius strips formed by imparting one, two or three twists to cyclacenes of various lengths reveal a localisation of the twist over 2–4 benzo rings. Various properties of these systems are reported, including the geometries, the form of the highest occupied molecular orbitals, the electrostatic potential, and the charge distributions in neutral, 6+ and 6− forms of these molecules. Factors influencing the localising tendency are discussed.

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Article information

DOI
https://doi.org/10.1039/B005560N
Article type
Paper
Submitted
07 Jul 2000
Accepted
12 Oct 2000
First published
08 Nov 2000

J. Chem. Soc., Perkin Trans. 2, 2000, 2378-2381

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Twist localisation in single, double and triple twisted Möbius cyclacenes

S. Martín-Santamaría and H. S. Rzepa, J. Chem. Soc., Perkin Trans. 2, 2000, 2378 DOI: 10.1039/B005560N

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