A comparative X‐Ray diffraction study and MO AM1 semi‐empirical calculations on the 1‐carbethoxymethyl‐4 triazolium‐4′nitrobenzoyl‐2″,3″,4″ trinitrophenyl methylide

Abstract

A. The refined structure was found to be non-planar. The plane of the pyridinium ring is rotated relative to the ylide carbanion plane by 39.47. A comparative study with the AM1 semi-empirical method shows a good agreement with X-ray diffraction data. Indeed the standard deviations between the calculated and experimental values are 0.038 ˚ A and 0.056 for bond lengths and bond angles, respectively. ©1997 by John Wiley & Sons, Ltd.