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Issue 1, 1994
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MM2 force field parameters for compounds containing the diazoketone function

Abstract

Force field parameters for use in MM2 modelling programs have been developed for the diazoketone function, from a combination of X-ray crystallographic data, IR spectroscopy, and ab initio and semi-empirical calculations. These parameters have been applied to study the accessible conformations and structure of two diazoketone containing molecules, for which X-ray crystallographic data is available. Comparison of X-ray data and calculated geometry was only possible after allowance was made for the effect of crystal packing forces.

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Article type: Paper
DOI: 10.1039/P29940000109
Citation: J. Chem. Soc., Perkin Trans. 2, 1994,0, 109-116
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    MM2 force field parameters for compounds containing the diazoketone function

    J. M. Goodman, J. J. James and A. Whiting, J. Chem. Soc., Perkin Trans. 2, 1994, 0, 109
    DOI: 10.1039/P29940000109

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