MP2 and DFT calculations on circulenes and an attempt to prepare the second lowest benzolog,[4] circulene
H Christoph, J Grunenberg, H Hopf, I Dix…
Index: Christoph, Hilmar; Grunenberg, Joerg; Hopf, Henning; Dix, Ina; Jones, Peter G.; Scholtissek, Martin; Maier, Guenther Chemistry - A European Journal, 2008 , vol. 14, # 18 p. 5604 - 5616
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Citation Number: 29
Abstract
Abstract MP2 and DFT calculations have been carried out for [n] circulenes for n= 3 to 20 in order to predict the strain energy and topology of these cyclically condensed aromatic systems. To synthesise [4] circulene (2), 1, 5, 7, 8-tetrakis (bromomethyl) biphenylene (14) was prepared from the corresponding tetramethyl derivative (8) and subjected to various dehalogenation reactions; all attempts to obtain [2.2] biphenylenophane (7) as a precursor ...
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