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Generation of the Parent Allyl Cation in a Superacid Cryogenic Matrix
Author(s) -
Buzek Peter,
von R. Schleyer Paul,
Vančik Hrvoj,
Mihalic Zlatko,
Gauss Jürgen
Publication year - 1994
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199404481
Subject(s) - superacid , allyl bromide , chemistry , bromide , ab initio , nuclear magnetic resonance spectroscopy , spectroscopy , ab initio quantum chemistry methods , characterization (materials science) , infrared spectroscopy , matrix isolation , matrix (chemical analysis) , chemical shift , computational chemistry , photochemistry , medicinal chemistry , materials science , organic chemistry , molecule , nanotechnology , catalysis , physics , chromatography , quantum mechanics
By using cyclopropyl bromide as precursor , the allyl cation C 3 H 5 +can be generated at low temperature in an SbF 5 matrix and observed by IR spectroscopy; the experimental IR spectrum agrees well with that computed by ab initio methods. Characterization by 13 C NMR spectroscopy failed, but the 13 C NMR chemical shifts of this and other allyl cations could be predicted accurately for the first time by the GIAO/MP‐2 method.