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

https://hrcak.srce.hr/137123

Publication date:

15.10.1992.

Visits: 632 *