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Note | Regular issue | Vol 51, No. 2, 1999, pp. 355 - 360
Published online:
DOI: 10.3987/COM-98-8381
Fluoropyrazoles: An Ab initio Study

Rosa María Claramunt,* Ibon Alkorta, and José Elguero

*Centro de Química Orgánica ’Manuel Lora-Tamayo’, Instituto de Química Médica, C. S. I. C., Calle Juan de Cierva, 3, E-28006 Madrid, Spain

Abstract

Quantum mechanic calculations have been done at the RHF and MP2 levels with the STO-3G, 6-31G**, 6-311G** basis sets on pyrazole itself and seven N-unsubstituted C-fluoropyrazoles. These calculations have been used to discuss the molecular structure of these compounds in relation to their aromaticity. The corresponding 1H, 13C, 15N and 19F chemical shifts were calculated using the GIAO perturbation method.

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