NMR chemical shift and J coupling parameterization and quantum mechanical reference spectrum simulation for selected nerve agent degradation products in aqueous conditions

2017 ◽  
Vol 55 (10) ◽  
pp. 917-927 ◽  
Author(s):  
Harri Koskela ◽  
Boban Anđelković
Keyword(s):  
Chemical Shift ◽  
Degradation Products ◽  
Nerve Agent ◽  
Quantum Mechanical ◽  
Reference Spectrum ◽  
Nmr Chemical Shift ◽  
Spectrum Simulation ◽  
J Coupling ◽  
Aqueous Conditions

Calculation of13C-NMR chemical shift using the intermediate neglect of differential overlap model

1992 ◽  
Vol 43 (3) ◽  
pp. 327-342 ◽  
Author(s):  
John David Baker ◽  
Michael C. Zerner
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Overlap Model ◽  
Neglect Of Differential Overlap

Tris(trimethylsilyl)methane as an internal13C NMR chemical shift thermometer

1998 ◽  
Vol 36 (S1) ◽  
pp. S118-S124 ◽  
Author(s):  
William H. Sikorski ◽  
Aaron W. Sanders ◽  
Hans J. Reich
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift

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

Side-chain conformation and 13C-NMR chemical shift of poly(l-phenylalanine) and oligopeptides containing l-phenylalanine and tyrosine residues in the solid state

1990 ◽  
Vol 220 ◽  
pp. 251-260 ◽  
Author(s):  
Hidetoshi Miyamoto ◽  
Tadashi Komoto ◽  
Hiromichi Kurosu ◽  
Isao Ando ◽  
Takuo Ozaki ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
13C Nmr ◽  
Chain Conformation ◽  
Side Chain ◽  
Nmr Chemical Shift ◽  
Tyrosine Residues ◽  
Side Chain Conformation

Monitoring the Ligand Binding Mode by Proton NMR Chemical Shift Differences

ChemMedChem ◽  
2006 ◽  
Vol 1 (11) ◽  
pp. 1197-1199 ◽  
Author(s):  
Srisunder Subramaniam ◽  
Stephen L. Briggs ◽  
Allen D. Kline
Keyword(s):  
Chemical Shift ◽  
Ligand Binding ◽  
Proton Nmr ◽  
Binding Mode ◽  
Nmr Chemical Shift

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations
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