A Complete Set of NMR Chemical Shifts and Spin−Spin Coupling Constants forl-Alanyl-l-alanine Zwitterion and Analysis of Its Conformational Behavior

2005 ◽  
Vol 127 (48) ◽  
pp. 17079-17089 ◽  
Author(s):  
Petr Bouř ◽  
Miloš Buděšínský ◽  
Vladimír Špirko ◽  
Josef Kapitán ◽  
Jaroslav Šebestík ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Conformational Behavior ◽  
Nmr Chemical Shifts ◽  
Spin Coupling Constants ◽  
Complete Set ◽  
Spin Spin Coupling

An ab initio study of NMR chemical shifts and spin-spin coupling constants of bicyclobutane

2002 ◽  
Vol 108 (4) ◽  
pp. 240-245 ◽  
Author(s):  
Michal Jaszuński ◽  
Grigory Dolgonos ◽  
Helena Dodziuk
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Ab Initio Study ◽  
Nmr Chemical Shifts ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

1H and13C NMR chemical shifts and spin-spin coupling constants intrans- andcis-decalins

2005 ◽  
Vol 43 (8) ◽  
pp. 639-646 ◽  
Author(s):  
Helena Dodziuk ◽  
Michał Jaszuński ◽  
Wojciech Schilf
Keyword(s):  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
1H And13c Nmr ◽  
Nmr Chemical Shifts ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Chemical Shifts and Coupling Constants in Copper (I)-Compounds by 63Cu and 65Cu FT-NMR Studies

1978 ◽  
Vol 33 (9) ◽  
pp. 1021-1024
Author(s):  
O. Lutz ◽  
H. Oehler ◽  
P. Kroneck
Keyword(s):  
Isotope Effect ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Magnetic Shielding ◽  
Nmr Studies ◽  
Nmr Chemical Shifts ◽  
Shielding Constants ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Using 63Cu and 65Cu FT NMR, chemical shifts and large indirect spin-spin-coupling constants with phosphorus were measured in dissolved copper (I) compounds. The nuclear magnetic shielding constants derived from the chemical shifts were given in the atomic reference scale. No isotope effect for spin-spin-coupling constants was found.

scholarly journals A successful DFT calculation of carbon-13 NMR chemical shifts and carbon–fluorine spin–spin coupling constants in (η6-fluoroarene)tricarbonylchromium complexes

RSC Advances ◽  
2014 ◽  
Vol 4 (52) ◽  
pp. 27290-27296 ◽  
Author(s):  
Adam Gryff-Keller ◽  
Przemysław Szczeciński
Keyword(s):  
Dft Calculation ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Dft Methods ◽  
Nmr Chemical Shifts ◽  
Shielding Constants ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Tricarbonylchromium Complexes

Carbon-13 isotropic shielding constants and C–F spin–spin coupling constants for fluorobenzene, 3- and 4-dimethylaminofluorobenzene as well as for their tricarbonylchromium complexes have been calculated using DFT methods.

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

2021 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Rodolfo Goetze Fiorot ◽  
Luciano Morais Lião ◽  
Lucas Haidar Martorano ◽  
...  
Keyword(s):  
Natural Products ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nmr Parameters ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

The planar conformation of 2-methylthiobenzaldehyde in solution

1983 ◽  
Vol 61 (1) ◽  
pp. 26-28
Author(s):  
Ted Schaefer ◽  
Rudy Sebastian
Keyword(s):  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spectral Parameters ◽  
H Nmr ◽  
Heavy Atoms ◽  
Planar Conformation ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Infrared Data

The 1H nmr spectral parameters are extracted for a 4 mol% solution of 2-methylthiobenzaldehyde in CCl4 at 305 K. The long-range spin–spin coupling constants involving the aldehydic and methyl protons are consistent only with a preferred conformation in which all heavy atoms are coplanar, as are the chemical shifts of the ring and methyl protons. This conclusion contradicts previous interpretations of the dipole moment, the nmr parameters, and of the infrared data for CCl4 solutions. The present data show that the O-syn and O-anti forms of the compound are present in roughly equal proportions.

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