13 C chemical shift tensors in organic single crystals

1981 ◽  
Vol 299 (1452) ◽  
pp. 629-641 ◽  
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Aromatic Ring ◽  
Chemical Shift Tensors

It is described how 13 C chemical shift tensors can be determined from proton enhanced 13 C n.m.r. experiments on single crystals. 13 C chemical shift tensors of aromatic ring carbons, carbonyl carbons, carboxyl carbons and methyl carbons are discussed and compared for groups of related molecules.

Determination of the orientation of 29 Si chemical shift tensors using rotorsynchronized MAS NMR of single crystals: forsterite (Mg 2 SiO 4 )

1998 ◽  
Vol 26 (1) ◽  
pp. 55-62 ◽  
Author(s):  
G. H. Kunath-Fandrei ◽  
L. Kelbauskas ◽  
D. Döring ◽  
H. Rager ◽  
C. Jäger
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Mas Nmr ◽  
Chemical Shift Tensors

Analyzing and Assigning Carbon-13 Chemical-Shift Tensors in α-L-Rhamnose Monohydrate Single Crystals

1996 ◽  
Vol 120 (2) ◽  
pp. 242-248 ◽  
Author(s):  
Fang Liu ◽  
Cu G. Phung ◽  
D.W. Alderman ◽  
David M. Grant
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Chemical Shift Tensors

Analyzing and Assigning Carbon-13 Chemical-Shift Tensors in Fructose, Sorbose, and Xylose Single Crystals

1996 ◽  
Vol 120 (2) ◽  
pp. 231-241 ◽  
Author(s):  
Fang Liu ◽  
Cu G. Phung ◽  
D.W. Alderman ◽  
David M. Grant
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Chemical Shift Tensors

scholarly journals Intermolecular shielding contributions studied by modeling the C13 chemical-shift tensors of organic single crystals with plane waves

2009 ◽  
Vol 131 (14) ◽  
pp. 144503 ◽  
Author(s):  
Jessica C. Johnston ◽  
Robbie J. Iuliucci ◽  
Julio C. Facelli ◽  
George Fitzgerald ◽  
Karl T. Mueller
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Plane Waves ◽  
Chemical Shift Tensors

207Pb and 205Tl NMR on Perovskite Type Crystals APbX3 (A = Cs, Tl, X = Br, I)

1987 ◽  
Vol 42 (11) ◽  
pp. 1313-1320 ◽  
Author(s):  
Surendra Sharma ◽  
Norbert Weiden ◽  
Alarich Weiss
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Chemical Shift ◽  
Single Crystals ◽  
Room Temperature ◽  
Saturated Aqueous Solution ◽  
Chemical Shift Tensor ◽  
Chemical Shift Tensors ◽  
Perovskite Type

By 205Tl and 207Pb NM R the chemical shift in polycrystalline samples of binary halides AX, BX2 and ternary halides ABX3 (A = Cs, Tl; B = Pb; X = Br, I) was studied at room temperature. The chemical shift tensors δ ( 205Tl) and δ (207Pb) were determined in magnitude and orientation on single crystals of the orthorhombic TlPbI3. The components of the δ(205Tl) tensor are δx (205Tl) || a = 611ppm; δy (205Tl) || b = 680 ppm; δZ(205Tl) || c = 1329 ppm; δiso(205Tl) = 873.3 ppm (with respect to 3.4 molar aqueous solution of TlOOCCH3). The chemical shift tensor of 207Pb in TlPbI3 shows two orientations. One of them is: δx (207Pb) = 3760 ppm, inclined 30° from b towards c, δy(207Pb) || a = 3485 ppm, δz(207Pb) = 2639 ppm inclined 120° from b towards c. δiso(207Pb) = 3295 ppm (with respect to saturated aqueous solution of Pb(NO3)2). The results are discussed with respect to the crystal structure and a model to explain orientation and anisotropy of the tensors δ(205Tl) and δ(207Pb) in TlPbI3 is proposed.In the system CsPbBr3-x Ix δ(207Pb) was studied on polycrystalline samples. The chemical shift increases with increasing x and negative excess shift is observed.

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

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.

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