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Analysis of an intermediate in a 1,3-dipolar cycloaddition of methylsulfonyl azide (1992)

Sustmann, Reiner ; Sicking, Willi ; Quast, Helmut

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 13 (1992), S. 314-317

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: MNDO-PM3 calculations, carried out on an experimentally determined structure of an intermediate in the cycloaddition of an electrophilic azide and a nucleophilic 1,3-dipolarophile, show that the semiempirical MO scheme models this structure closely. Transition structures for formation of the intermediate and ring closure of the latter are described.

Additional Material: 9 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540130305

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