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Communication | Regular issue | Vol 27, No. 8, 1988, pp.1803-1807
Published online, 1st January, 1970
DOI: 10.3987/COM-88-4536
Fluoroazoles. An MNDO SCF MO Study

Jordi Garcia and Jaume Vilarrasa*

*Departmento de Química Orgánica, Instituto Químico de Sarriá, Universitat de Barcelona, 08028 Barcelona, Spain


MNDO calculations are reported for 43 fluorine-containing nitrogenated five-membered rings. The available experimental data, on fluoropyrazoles 10-15 and other fluoroazoles, correlate quite well with the calculatetl energies and charge distributions. In the light of such results, some properties of interesting fluoroazoles not yet synthesized may be predicted.