Progress in Our Understanding of 19F Chemical Shifts
Dahanayake, Jayangika Niroshani Kasireddy, Chandana Karnes, Joseph P. Verma, Rajni Steinert, Ryan M. Hildebrandt, Derek Hull, Olivia A. Ellis, Jonathan M. Mitchell-Koch, Katie R.
Dahanayake, Jayangika Niroshani
Kasireddy, Chandana
Karnes, Joseph P.
Verma, Rajni
Steinert, Ryan M.
Hildebrandt, Derek
Hull, Olivia A.
Ellis, Jonathan M.
Mitchell-Koch, Katie R.
Other Names
Location
Time Period
Advisors
Original Date
Digitization Date
Issue Date
2018
Type
Book chapter
Genre
Keywords
Biomolecular NMR,Reverse chemical shifts,Fluorine chemical shifts,Solid-state NMR,NMR calculations,Chemical shift scaling factors,Natural chemical shielding analysis
Subjects (LCSH)
Citation
Dahanayake, Jayangika & Kasireddy, Chandana & Karnes, Joseph & Verma, Rajni & M. Steinert, Ryan & Hildebrandt, Derek & Hull, Olivia & Ellis, Jonathan & Mitchell-Koch, Katie. (2017). Progress in Our Understanding of 19 F Chemical Shifts. Annual Reports on NMR Spectroscopy. 10.1016/bs.arnmr.2017.08.002.
Abstract
Fluorine NMR spectroscopy has diverse applications, including characterization of chemical reaction mechanisms, protein structure-function studies, and solid-state NMR characterization of crystalline, amorphous, and soft materials. Computational methods have aided in assigning and interpreting chemical shifts, with wide use in solid-state NMR spectroscopy. Work to understand fluorine chemical shifts has been aided by computational methods. So-called "normal" chemical shift behaviour can be understood to arise from ground-state electron density, in which diamagnetic or Lamb shielding dominates. Meanwhile, electronic structure methods indicate that many instances of "reverse" chemical shift behaviour can be understood to be dominated by paramagnetic shielding effects, which arise from the coupling of occupied and unoccupied molecular orbitals in the presence of a magnetic field. Calculations using natural chemical shielding analysis are used to delineate contributions from diamagnetic and paramagnetic shielding of fluorine nuclei in a set of aromatic molecules and aliphatic compounds, some of which exhibit reverse chemical shift behaviour. An overview of recent advances to assign and interpret chemical shifts in complex environments is presented.
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Publisher
Elsevier
Journal
Book Title
Series
Annual Reports on NMR Spectroscopy;v.93
Digital Collection
Finding Aid URL
Use and Reproduction
Archival Collection
PubMed ID
DOI
ISSN
0066-4103