Nitrogen-15 NMR chemical shift tensors and conformation of some nitrogen-15-labeled polypeptides in the solid state

1989 ◽  
Vol 22 (6) ◽  
pp. 2860-2863 ◽  
Author(s):  
Akira Shoji ◽  
Takuo Ozaki ◽  
Teruaki Fujito ◽  
Kenzo Deguchi ◽  
Shinji Ando ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

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

Hydrogen Bonding Effects on the13C NMR Chemical Shift Tensors of Some Amino Acids in the Solid State

1997 ◽  
Vol 35 (9) ◽  
pp. 606-608 ◽  
Author(s):  
Guang Zheng ◽  
Liming Wang ◽  
Jianzhi Hu ◽  
Xiaodong Zhang ◽  
Lianfang Shen ◽  
...  
Keyword(s):  
Amino Acids ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

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

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.

scholarly journals Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

2019 ◽  
Vol 21 (19) ◽  
pp. 10070-10074 ◽  
Author(s):  
Kartik Pilar ◽  
Zeyu Deng ◽  
Molleigh B. Preefer ◽  
Joya A. Cooley ◽  
Raphaële Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Ab Initio ◽  
Crystal Structures ◽  
31P Nmr ◽  
Geometry Optimization ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
Ab Initio Computation ◽  
Inorganic Phosphates

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

Probing solid iminobis(diorganophosphine chalcogenide) systems with multinuclear magnetic resonance

2009 ◽  
Vol 87 (1) ◽  
pp. 348-360 ◽  
Author(s):  
Bryan A Demko ◽  
Roderick E Wasylishen
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Magnetic Shielding ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
X Ray Crystallography ◽  
Shielding Tensor ◽  
Nuclear Magnetic Shielding Tensors ◽  
Nuclear Magnetic

A 31P and 77Se solid-state NMR investigation of the iminobis(diorganophosphine chalcogenide) HN(R2PE)2 (R = Ph,iPr; E = O, S, Se) systems is presented. The NMR results are discussed in terms of the known HN(R2PE)2 structures available from X-ray crystallography. The phosphorus chemical shift tensors are found to be sensitive to the nature of the alkyl and chalcogen substituents. The nature of the R group also influences the selenium chemical shift tensors of HN(R2PSe)2 (R = Ph, iPr), which are shown to be sensitive to hydrogen bonding in the dimer structure of HN(Ph2PSe)2 and to the presence of disorder in the case of HN(iPr2PSe)2. Scalar relativistic ZORA DFT nuclear magnetic shielding tensor calculations were performed yielding the orientations of the corresponding chemical shift tensors. A theoretical investigation into the effect of the E-P···P-E “torsion” angle on the phosphorus and selenium chemical shift tensors of a truncated HN(Me2PSe)2 system indicates that the electronic effect of the alkyl group on the respective nuclear magnetic shielding tensors are more important than the steric effect of the E-P···P-E torsion angle.Key words: iminobis(diorganophosphine chalcogenide), solid-state NMR, 31P NMR, 77Se NMR, ZORA DFT.

119Sn NMR chemical shift tensors in anhydrous and hydrated Si8O20(SnMe3)8 crystals

2008 ◽  
Vol 46 (7) ◽  
pp. 690-692 ◽  
Author(s):  
Jian Jiao ◽  
Ming-Yung Lee ◽  
Craig E. Barnes ◽  
Edward W. Hagaman
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors ◽  
119Sn Nmr

Acetylenic Carbon-13 Chemical Shift Tensors for Diphenylacetylene and (η2-Diphenylacetylene)Pt(PPh3)2:  A Solid-State NMR and Theoretical Study

2006 ◽  
Vol 45 (6) ◽  
pp. 2461-2473 ◽  
Author(s):  
Kristopher J. Harris ◽  
Guy M. Bernard ◽  
Chris McDonald ◽  
Robert McDonald ◽  
Michael J. Ferguson ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Theoretical Study ◽  
Chemical Shift Tensors
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