Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR

2021 ◽  
Author(s):  
Marcelo T. de Oliveira ◽  
Júlia M. A. Alves ◽  
Ataualpa A. C. Braga ◽  
David J. D. Wilson ◽  
Cristina A. Barboza
Keyword(s):  
Chemical Shifts ◽  
Proton Nmr ◽  
Exchange Correlation ◽  
Benchmark Assessment

Proton NMR Study of Oxo-Bridged Dimanganese(III) Complexes:  Solution State Structures and an Isotropic Shift/Magnetic Exchange Correlation

1998 ◽  
Vol 37 (15) ◽  
pp. 3714-3718 ◽  
Author(s):  
David W. Wright ◽  
Henry J. Mok ◽  
Christopher E. Dubé ◽  
William H. Armstrong
Keyword(s):  
Proton Nmr ◽  
Magnetic Exchange ◽  
Isotropic Shift ◽  
Exchange Correlation ◽  
Solution State ◽  
Nmr Study

Parameters for the Calculation of Proton NMR Chemical Shifts of Oligoribonucleotides

1985 ◽  
Vol 2 (4) ◽  
pp. 693-707 ◽  
Author(s):  
Russell A. Bell ◽  
Jeremy R. Everett ◽  
Donald W. Hughes ◽  
Jan M. Coddington ◽  
Dirk Alkema ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Proton Nmr ◽  
Nmr Chemical Shifts

Chemical shift correlated two-dimensional nmr spectroscopy and its application to solving the proton nmr spectra of oligoribonucleotides

1980 ◽  
Vol 58 (18) ◽  
pp. 1947-1956 ◽  
Author(s):  
Alex D. Bain ◽  
Russell A. Bell ◽  
Jeremy R. Everett ◽  
Donald W. Hughes
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Chemical Shifts ◽  
Proton Nmr ◽  
Two Dimensional

An alternative two-dimensional nmr pulse sequence, (90°–t1/2–90°–t1/2–FID),correlates the chemical shifts of coupled nuclei. The application of this technique to the solution of the complicated proton nmr spectra of oligoribonucleotides is discussed.

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