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Elsevier, Journal of Molecular Structure: THEOCHEM, 1-3(769), p. 183-187

DOI: 10.1016/j.theochem.2006.04.053

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Cubane oligomers: A density functional theory study

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The cubane molecule, and a few representative oligomers built with cubane units, are examined in order to investigate the feasibility and likelihood of creating covalently bonded arrays with cubane units as building blocks. In this way, oligomers with a variety of structures were obtained, including rods and surface-like networks. B3LYP/6-311G** calculations indicate that, in the bulk limit, the cubane structures do not accept electrons. The electron transfer within the cubane network may occurs only through doping or substitution with donor/acceptor groups.