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Issue 3, 2003
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The influence of chain elongation on Karplus-type relationships: a DFT study of scalar coupling constants in polyacetylene derivatives

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Abstract

The coupling constants of a series of acetylenic derivatives have been calculated using the finite perturbation method. In the case of dimethylated derivatives a Karplus-type relationship has been obtained for coupling constants of hydrogen atoms separated up to 15 bonds. Additional relationships have been obtained between the interatomic distances and the coupling constants.

Graphical abstract: The influence of chain elongation on Karplus-type relationships: a DFT study of scalar coupling constants in polyacetylene derivatives

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Publication details

The article was received on 09 Sep 2002, accepted on 25 Nov 2002 and first published on 06 Jan 2003


Article type: Paper
DOI: 10.1039/B208803G
Citation: Org. Biomol. Chem., 2003,1, 585-587
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    The influence of chain elongation on Karplus-type relationships: a DFT study of scalar coupling constants in polyacetylene derivatives

    I. Alkorta and J. Elguero, Org. Biomol. Chem., 2003, 1, 585
    DOI: 10.1039/B208803G

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