Calculation of fluorine chemical shift tensors for the interpretation of oriented 19F-NMR spectra of gramicidin A in membranes

2009 ◽  
Vol 11 (32) ◽  
pp. 7048 ◽  
Author(s):  
Ulrich Sternberg ◽  
Marco Klipfel ◽  
Stephan L. Grage ◽  
Raiker Witter ◽  
Anne S. Ulrich
Keyword(s):  
Chemical Shift ◽  
Nmr Spectra ◽  
Gramicidin A ◽  
19F Nmr ◽  
19F Nmr Spectra ◽  
Chemical Shift Tensors

scholarly journals Demystifying fluorine chemical shifts: electronic structure calculations address origins of seemingly anomalous 19F-NMR spectra of fluorohistidine isomers and analogues

2015 ◽  
Vol 17 (45) ◽  
pp. 30606-30612 ◽  
Author(s):  
Chandana Kasireddy ◽  
James G. Bann ◽  
Katie R. Mitchell-Koch
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Electron Density ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Electronic Structure Calculations ◽  
19F Nmr ◽  
19F Nmr Spectra ◽  
Structure Calculations

Understanding localization/delocalization of fluorine electron density is shown to be critical for predicting and interpreting fluorine chemical shift.

78. Chemical shift anisotropy of 19F NMR spectra for intercalants in graphite: Potential for determination of graphite fiber orientation

Carbon ◽  
1982 ◽  
Vol 20 (2) ◽  
pp. 133
Author(s):  
H.A. Resing ◽  
Gerald Ray Miller ◽  
M.J. Moran ◽  
J.P. Reardon ◽  
D. Dominguez ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Fiber Orientation ◽  
Nmr Spectra ◽  
Chemical Shift Anisotropy ◽  
19F Nmr ◽  
Graphite Fiber ◽  
19F Nmr Spectra

The prediction of the 19F NMR spectra of fluoroarenes using ‘statistical’ substituent chemical shift values

1994 ◽  
Vol 67 (1) ◽  
pp. 67-74 ◽  
Author(s):  
C.A.L. Mahaffy ◽  
J.R. Nanney
Keyword(s):  
Chemical Shift ◽  
Nmr Spectra ◽  
19F Nmr ◽  
19F Nmr Spectra

19F NMR spectra of 1,2-dihaloperfluoropropanes

1972 ◽  
Vol 6 (2) ◽  
pp. 200-208 ◽  
Author(s):  
A De Marco ◽  
G Gatti
Keyword(s):  
Nmr Spectra ◽  
19F Nmr ◽  
19F Nmr Spectra

Automated analysis and simulation of 19F-NMR-spectra

1985 ◽  
Vol 29 (1-2) ◽  
pp. 191
Author(s):  
Gerhard Hägele ◽  
Winfried Boenigk ◽  
Michael Engelhardt
Keyword(s):  
Nmr Spectra ◽  
Automated Analysis ◽  
19F Nmr ◽  
19F Nmr Spectra

Theoretical studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSAmide)

Chemosphere ◽  
2007 ◽  
Vol 69 (8) ◽  
pp. 1213-1220 ◽  
Author(s):  
P. Liu ◽  
J.D. Goddard ◽  
G. Arsenault ◽  
J. Gu ◽  
A. McAlees ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
19F Nmr ◽  
Theoretical Studies ◽  
19F Nmr Spectra

Darstellung, 11B-und 19F-NMR-Spektren des Monofluoropentaiodo- closo-hexaboratanions sowie Kristallstruktur von (CH2Py2)[B6FI5]/ Synthesis, 11B and 19F NMR Spectra of the Monofluoropentaiodo-closo-hexaborate Anion and the Crystal Structure of (CH2Py2)[B6FI5]

1998 ◽  
Vol 53 (8) ◽  
pp. 829-832 ◽  
Author(s):  
H. Thomsen ◽  
W. Preetz
Keyword(s):  
Crystal Structure ◽  
Nmr Spectra ◽  
19F Nmr ◽  
Coupling Constant ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
19F Nmr Spectra ◽  
Nmr Spectrum ◽  
X Ray ◽  
Excess Iodine

Abstract By reaction of closo-[B6H5F]2- in alkaline solution with excess iodine the monofluoropentaiodo- closo-hexaborate anion [B6FI5]2- is formed in good yield. The crystal structure of (CH2Py2)[B6FI5] has been determined by single crystal X-ray diffraction analysis (orthorhombic, space group Pnma, a = 13.803(2), b = 11.759(2), c = 13.936(2) Å, Z = 4). The B-F-bond length is 1.41 Å, the B-I distances range from 2.13 to 2.17 Å, the B-B distances from 1.69 to 1.76 A. According to the C4v point symmetry the 11B NMR spectrum of the anion exhibits three singlets at +3.8,-30.1 and-33.3 ppm with the intensity ratio 1:4:1, the 19F NMR spectrum one quartet at -247.6 ppm with the coupling constant 1J (19F, 11B) = 54 Hz.

ChemInform Abstract: 19F NMR Spectra and Xa-Exchange Reactions of the Cluster Anions (( Mo6Cli 8)Fa nXa 6-n)2-, Xa: Cl, Br, I; n = 1-6.

ChemInform ◽  
2010 ◽  
Vol 22 (43) ◽  
pp. no-no
Author(s):  
K. HARDER ◽  
G. PETERS ◽  
W. PREETZ
Keyword(s):  
Nmr Spectra ◽  
19F Nmr ◽  
Cluster Anions ◽  
Exchange Reactions ◽  
19F Nmr Spectra
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