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MNDO calculations on diazirines

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Abstract

The MNDO molecular orbital method gives good agreement between experimental geometries and, when available, heats of formation of diazirines. MNDO and ab initio calculations have been performed on a novel intermediate, methylenediazirine, proposed in a reaction of 3-chloro-3-methyl-diazirine. The relation of this intermediate to its diazo-isomer, its dimer and the products of the reaction are discussed on the basis of MNDO calculations.

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Authors and Affiliations

  1. Chemistry Department, Dalhousie University, B3H 4J3, Halifax, N. S., Canada

    David Burkholder, William E. Jones, Kenneth W. Ling & John S. Wasson

  2. Chemistry Department, University of Prince Edward Island, C1A 4P3, Charlottetown, P.E.I., Canada

    Michael T. H. Liu

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  1. David Burkholder
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  2. William E. Jones
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  3. Kenneth W. Ling
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  4. John S. Wasson
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  5. Michael T. H. Liu
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Burkholder, D., Jones, W.E., Ling, K.W. et al. MNDO calculations on diazirines. Theoret. Chim. Acta 55, 325–331 (1980). https://doi.org/10.1007/BF00549431

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  • DOI: https://doi.org/10.1007/BF00549431

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