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Issue 11, 2001
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A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes

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Abstract

Density functional calculations have been performed on all complexes involved in the rearrangements undergone by ethylene on the calix[4]arene tungsten fragment. [{p-But-calix[4](O)4}W(η2-C2H4)], which is the starting reactant of the rearrangement process, has been carefully investigated. In order to reduce the computational effort a simplified model of tungsten calix[4]arene has been considered. Preliminary calculations have shown that four vinylate groups reproduce adequately the geometrical, electronic, and bonding parameters of the calix[4]arene ligand so that we have employed the {(C2H3O)4}W fragment to investigate the ethylene rearrangements. Calculated geometrical and thermodynamical data obtained for ethylene rearrangements agree with the experimental X-ray data and the observed reaction trend.

Graphical abstract: A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes

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Publication details

The article was received on 06 Nov 2000, accepted on 04 Apr 2001 and first published on 15 May 2001


Article type: Paper
DOI: 10.1039/B008863N
Citation: J. Chem. Soc., Dalton Trans., 2001,0, 1718-1725
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    A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes

    S. Fantacci, A. Sgamellotti, N. Re and C. Floriani, J. Chem. Soc., Dalton Trans., 2001, 0, 1718
    DOI: 10.1039/B008863N

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