Croatica Chemica Acta, Vol. 65 No. 3, 1992.
Original scientific paper
Calculations on Fluorine Bridged Carbocations
Michael A. McAllister
; Department of Chemistry, University of Toronto, Toronto, Ontario, Canada M5S 1A1
Thomas T. Tidwell
; Department of Chemistry, University of Toronto, Toronto, Ontario, Canada M5S 1A1
Abstract
Ab initio molecular orbital calculations of the ions C3H4F3+ at the MP4SDQ/6-31G**//HF/6-31G* + ZPE level lead to the prediction that CH3FCH2CF2+ 43 is the global minimum, and that the ion CF3CH2CH2+ 40 can rearrange to 43 by a 1,3-fluorine migration via the fluorine bridged cation 42. Calculations of the ions C2H2F3 + at the MP4/G-31G**//HF/6-31G* + ZPVE level lead to the prediction that CF3CH2 + 50 will spontaneously isomerize without a barrier by 1,2-fluoride migration to CH2FCF2+ 52.
Keywords
Hrčak ID:
137123
URI
Publication date:
15.10.1992.
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