A Combined Experimental and Quantum Chemistry Study of Selenium Chemical Shift Tensors

2006 ◽  
Vol 110 (50) ◽  
pp. 13537-13550 ◽  
Author(s):  
Bryan A. Demko ◽  
Klaus Eichele ◽  
Roderick E. Wasylishen
Keyword(s):  
Chemical Shift ◽  
Quantum Chemistry ◽  
Chemical Shift Tensors

scholarly journals Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

2015 ◽  
Vol 17 (38) ◽  
pp. 25014-25026 ◽  
Author(s):  
Fahri Alkan ◽  
C. Dybowski
Keyword(s):  
Chemical Shift ◽  
Quantum Chemistry ◽  
Principal Components ◽  
Bond Valence ◽  
Cluster Models ◽  
Magnetic Shielding ◽  
Heavy Nuclei ◽  
Chemical Shift Tensors ◽  
Accurate Computation ◽  
Bond Valence Model

Accurate computation of 207Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.

scholarly journals Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Luther Wang ◽  
Alexander B. Elliott ◽  
Sean D. Moore ◽  
Gregory J. O. Beran ◽  
Joshua D. Hartman ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

Nuclear Magnetic Resonance Spectra and207Pb Chemical-Shift Tensors of Lead Carboxylates Relevant to Soap Formation in Oil Paintings

2014 ◽  
Vol 68 (3) ◽  
pp. 280-286 ◽  
Author(s):  
Jaclyn Catalano ◽  
Yao Yao ◽  
Anna Murphy ◽  
Nicholas Zumbulyadis ◽  
Silvia A. Centeno ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Chemical Shift Tensors ◽  
Oil Paintings ◽  
Nuclear Magnetic Resonance Spectra ◽  
Magnetic Resonance Spectra ◽  
Nuclear Magnetic

ChemInform Abstract: COMBINED MULTIPLE PULSE NMR AND SAMPLE SPINNING: RECOVERY OF PROTON CHEMICAL SHIFT TENSORS

1980 ◽  
Vol 11 (11) ◽  
Author(s):  
R. E. TAYLOR ◽  
R. G. PEMBLETON ◽  
L. M. RYAN ◽  
B. C. GERSTEIN
Keyword(s):  
Chemical Shift ◽  
Proton Chemical Shift ◽  
Chemical Shift Tensors ◽  
Multiple Pulse

Local-structure effects on 31P NMR chemical shift tensors in solid state

2019 ◽  
Vol 150 (14) ◽  
pp. 144706 ◽  
Author(s):  
Ivan Yu. Chernyshov ◽  
Mikhail V. Vener ◽  
Ilya G. Shenderovich
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Local Structure ◽  
31P Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

Chemical Shift Tensors of Protonated Base Carbons in Helical RNA and DNA from NMR Relaxation and Liquid Crystal Measurements

2006 ◽  
Vol 128 (35) ◽  
pp. 11443-11454 ◽  
Author(s):  
Jinfa Ying ◽  
Alexander Grishaev ◽  
David L. Bryce ◽  
Ad Bax
Keyword(s):  
Liquid Crystal ◽  
Chemical Shift ◽  
Nmr Relaxation ◽  
Chemical Shift Tensors ◽  
Rna And Dna

Are the amide bonds in N-acyl imidazoles twisted? A combined solid-state 17O NMR, crystallographic, and computational study

2015 ◽  
Vol 93 (4) ◽  
pp. 451-458 ◽  
Author(s):  
Xianqi Kong ◽  
Aaron Tang ◽  
Ruiyao Wang ◽  
Eric Ye ◽  
Victor Terskikh ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Crystal Structures ◽  
Computational Study ◽  
Chemical Shifts ◽  
Amide Bond ◽  
Chemical Shift Tensors ◽  
Amide Bonds ◽  
Bond Rotation ◽  
Quadrupole Coupling

We report synthesis of 17O-labeling and solid-state 17O NMR measurements of three N-acyl imidazoles of the type R-C(17O)-Im: R = p-methoxycinnamoyl (MCA-Im), R = 4-(dimethylamino)benzoyl (DAB-Im), and R = 2,4,6-trimethylbenzoyl (TMB-Im). Solid-state 17O NMR experiments allowed us to determine for the first time the 17O quadrupole coupling and chemical shift tensors in this class of organic compounds. We also determined the crystal structures of these compounds using single-crystal X-ray diffraction. The crystal structures show that, while the C(O)–N amide bond in DAB-Im exhibits a small twist, those in MCA-Im and TMB-Im are essentially planar. We found that, in these N-acyl imidazoles, the 17O quadrupole coupling and chemical shift tensors depend critically on the torsion angle between the conjugated acyl group and the C(O)–N amide plane. The computational results from a plane-wave DFT approach, which takes into consideration the entire crystal lattice, are in excellent agreement with the experimental solid-state 17O NMR results. Quantum chemical computations also show that the dependence of 17O NMR parameters on the Ar–C(O) bond rotation is very similar to that previously observed for the C(O)–N bond rotation in twisted amides. We conclude that one should be cautious in linking the observed NMR chemical shifts only to the twist of the C(O)–N amide bond.

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