ISSN:
1432-1130
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Dynamic NMR investigations of a number of 2-amino-3-aroyl-4,6-diaryl-pyrylium salts were carried out. The barrier to rotation of the partial C, N double bond was determined and proved to be in the range of 62 to 63 kJ/mol. Quantum chemical calculations of bond orders and electron densities of the different atoms in the molecules show the distinct double bond character of the exocyclic C, N bond. This is in agreement with the relatively high barrier to rotation. By quantum chemical ab initio 3-21G calculations, the dynamic behaviour of this kind of compounds was simulated; two pairs (image and mirror image) of ground state conformations, in coincidence with the experiment, were obtained.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002160050205
Permalink