David L. Mobley, Shaui Liu, et al.
J. Comput. Aided Mol. Des.
Paper
The prop-2-yl cation is chiral
Abstract
The prediction made by high level ab initio theory (MP4/6-311G* //MP2/6-311G*+ZPE) that the prop-2-yl cation prefers a twisted structured with C symmetry is supported by the excellent and unique correspondence of the experimental and individual Gauge for Localized molecular Orbitals (IGLO) calculated 13C n.m.r. chemical shifts for that conformation.
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