Singly and doubly twisted [36]annulenes: synthesis and calculations

Chemistry. 2010 Jul 12;16(26):7767-72. doi: 10.1002/chem.201000277.

Abstract

A cyclophane with a [36]annulene periphery, including four anthrylene and two phenylene units, was synthesized in a four-step sequence using a McMurry cyclization. Upon crystallization from different solvents, four different conformations were determined by X-ray structure analysis. Two conformations exhibit a double twist (Hückel topology) and two structures include a single twist (Möbius topology). By using DFT calculations a conformation with a triple twist (Möbius) was located. However, our calculations and the NMR spectroscopy data do not provide evidence for aromaticity (for Möbius structures) or antiaromaticity (for Hückel structures).