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

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

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.

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

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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