Molecules in molecules calculations on decacyclene

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 1971 English Publisher:Springer Science and Business Media LLCJournal:Theoretica Chimica Acta, volume 23, pages 105-108 (issn: 0040-5744, eissn: 1432-2234,

Authors: N. P. Van Asselt; C.J.M. Brugman; R. P. H. Rettschnick; G.J. Hoytink;

doi: 10.1007/bf00530206

Molecules in molecules calculations on decacyclene

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Abstract

The “molecules in molecules” method has been used to calculate the energies of the lowest four excited states of the decacyclene molecule which has been regarded as composed of three acenaphtylene biradicals. Comparison with experimental data and previous theoretical results shows that the results obtained with the present method are satisfactory.

Related Organizations

ETH Zurich
Switzerland
University of Amsterdam
Netherlands
Laboratory of Physical Chemistry
Switzerland

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