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Analysis of an intermediate in a 1,3‐dipolar cycloaddition of methylsulfonyl azide
Author(s) -
Sustmann Reiner,
Sicking Willi,
Quast Helmut
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130305
Subject(s) - cycloaddition , mndo , azide , chemistry , computational chemistry , ring (chemistry) , electrophile , nucleophile , closure (psychology) , organic chemistry , molecule , catalysis , economics , market economy
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.