Abstract
Monodeuterated methyl groups have previously been demonstrated to provide access to long-lived nuclear spin states. This is possible when the CH2D rotamers have sufficiently different populations and the local environment is chiral, which foments a non-negligible isotropic chemical shift difference between the two CH2D protons. In this article, the focus is on the N-CH2D group of N-CH2D-2-methylpiperidine and other suitable CH2D-piperidine derivatives. We used a combined experimental and computational approach to investigate how rotameric symmetry breaking leads to a 1H CH2D chemical shift difference that can subsequently be tuned by a variety of factors such as temperature, acidity and 2-substituted molecular groups.
Funder
Engineering and Physical Sciences Research Council
Leverhulme Trust
Wolfson Foundation; Royal Society/CNRS exchange scheme; Bruker Biospin
Subject
Physics and Astronomy (miscellaneous),General Mathematics,Chemistry (miscellaneous),Computer Science (miscellaneous)
Cited by
1 articles.
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