Solvent effects on fluorination by reagents containing N-F groups - fluorine carriers. Quantitative evaluation

Quantitative approaches to the estimation of solvent polarity effect on the fluorinating ability of these reagents containing N-F groups have been dev eloped through a semiempirical quantum chemical method (MNDO PM3) with the use of a polarized continuum model. Enthalpies of formation for these type of fluorinating reagents both in solution and gas phase were determined and the heat effects of the selected model fluorination reaction in solvents w ith various polarities were estimated. The approach enables quantitative fo recast of the fluorinating ability of N-F reagents, including new reagents, under real experimental conditions. (C) 1999 Elsevier Science S.A. All rig hts reserved.