Abstract
AbstractA comprehensive B3LYP/6‐31+G(2d,p) study of the nature of the concerted cyclisation of 3‐azidopropenal to isoxazole was conducted. For this purpose, the complete pathway was determined and changes in different magnetic properties [magnetic susceptibility (χ), magnetic susceptibility anisotropy (χanis) and the nucleus‐independent chemical shifts (NICS)] were monitored along the reaction profile with a view to estimating the aromatisation associated with the process. We have also applied the ACID (anisotropy of the current‐induced density) method with the same intention. Analysis of the results in depth indicates a pseudocoarctate character for this reaction. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
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