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- Title
Computational NMR of charged systems: A review.
- Abstract
Details on the SP 15 sp N and SP 13 sp C chemical shift calculations associated with these heterocations accompanied by a discussion of the SP 1 sp I J i SB CC sb and SP 1 sp I J i SB CH sb coupling constants for some of these species are also presented, which should be useful for investigators working with this type of molecule. Computational aspects of NMR are continually being further refined, providing investigators with ever more powerful means of assessing the validity of spectral assignment strategies and facilitating the utilization of anisotropic methods for NMR structure confirmation to name just two examples. The present review focuses on the calculation of chemical shifts and coupling constants in charged systems including carbocations, heterocations, and heteroanions that can be isolated at low temperatures and which are stable in acidic and/or superacidic media.
- Subjects
COUPLING constants; CARBOCATIONS; CHEMICAL shift (Nuclear magnetic resonance)
- Publication
Magnetic Resonance in Chemistry, 2022, Vol 60, Issue 1, p7
- ISSN
0749-1581
- Publication type
Article
- DOI
10.1002/mrc.5211