Alkane elimination from ionized alkanols

Abstract

Abstract The energetics, metastable characteristics and daughter ion structures for the loss of small alkane molecules from ionized 2‐propanol, 2‐butanol and 3‐pentanol have been examined in detail. [2‐Propanol] +˙ ions lose CH 4 to generate the keto and enol forms of [C 2 H 4 O] +˙ and the same daughter ions are produced by loss of C 2 H 6 from [2‐butanol] +˙ . Ionized 3‐pentanol does not lose CH 4 but readily eliminates C 2 H 6 to produce the enol ion [CH 3 CHCHOH] +˙ . The last reaction was shown to proceed by a simple 1,2 elimination mechanism in the μs time‐frame; isotope effects are also discussed.