NMR Coupling versus NMR Chemical Shift Information in Metallobiochemistry. High-Resolution One-Bond1H−13C Coupling Constants Obtained by a Sensitive Reverse Detection Method

1998 ◽  
Vol 37 (6) ◽  
pp. 1169-1174 ◽  
Author(s):  
Scott J. Moore ◽  
Marian Iwamoto ◽  
Luigi G. Marzilli
Keyword(s):  
High Resolution ◽  
Chemical Shift ◽  
Detection Method ◽  
Coupling Constants ◽  
Nmr Chemical Shift ◽  
Chemical Shift Information

scholarly journals Modeling Proteins Using a Super-Secondary Structure Library and NMR Chemical Shift Information

Structure ◽  
2013 ◽  
Vol 21 (6) ◽  
pp. 891-899 ◽  
Author(s):  
Vilas Menon ◽  
Brinda K. Vallat ◽  
Joseph M. Dybas ◽  
Andras Fiser
Keyword(s):  
Chemical Shift ◽  
Secondary Structure ◽  
Nmr Chemical Shift ◽  
Chemical Shift Information

scholarly journals Predicting Pt-195 NMR Chemical Shift and 1J(195Pt-31P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets

2021 ◽  
Vol 7 (11) ◽  
pp. 148
Author(s):  
Joyce H. C. e Silva ◽  
Hélio F. Dos Santos ◽  
Diego F. S. Paschoal
Keyword(s):  
Chemical Shift ◽  
Geometry Optimization ◽  
Coupling Constants ◽  
Basis Sets ◽  
Coupling Constant ◽  
Nmr Chemical Shift ◽  
Absolute Deviation ◽  
Ligand Type ◽  
Original Group ◽  
Linear Correlations

Pt(0) complexes have been widely used as catalysts for important reactions, such as the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an important role in characterising of new structures and elucidating reaction mechanisms. In particular, the Pt-195 NMR is fundamental, as it is very sensitive to the ligand type and the oxidation state of the metal. In the present study, quantum mechanics computational schemes are proposed for the theoretical prediction of the Pt-195 NMR chemical shift and 1J(195Pt–31P) in Pt(0) complexes. The protocols were constructed using the B3LYP/LANL2DZ/def2-SVP/IEF-PCM(UFF) level for geometry optimization and the GIAO-PBE/NMR-DKH/IEF-PCM(UFF) level for NMR calculation. The NMR fundamental quantities were then scaled by empirical procedures using linear correlations. For a set of 30 Pt(0) complexes, the results showed a mean absolute deviation (MAD) and mean relative deviation (MRD) of only 107 ppm and 2.3%, respectively, for the Pt-195 NMR chemical shift. When the coupling constant is taken into account, the MAD and MRD for a set of 33 coupling constants in 26 Pt(0) complexes were of 127 Hz and 3.3%, respectively. In addition, the models were validated for a group of 17 Pt(0) complexes not included in the original group that had MAD/MRD of 92 ppm/1.7% for the Pt-195 NMR chemical shift and 146 Hz/3.6% for the 1J(195Pt–31P).

NMR Chemical Shift Correlations for Chlorine Containing Groups

1972 ◽  
Vol 26 (2) ◽  
pp. 224-238 ◽  
Author(s):  
V. A. Brown ◽  
E. G. Brame
Keyword(s):  
Structural Analysis ◽  
High Resolution ◽  
Chemical Shift ◽  
Proton Resonance ◽  
Nmr Chemical Shift ◽  
High Resolution Nmr ◽  
Chemical Shift Data ◽  
Structure Correlation ◽  
Shift Data ◽  
Correlation Tables

In applying high resolution NMR to structural analysis of the various data that can be obtained chemical shift data are the most useful. Proton resonance chemical shift data, compiled from the literature and from Elastomer files, are presented showing the effect of the presence of chlorine on shared and adjacent proton groups in a number of chlorine containing compounds. The data are presented in spectra-structure correlation tables.

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