Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants

2007 ◽  
Vol 127 (12) ◽  
pp. 124106 ◽  
Author(s):  
Jochen Autschbach
Keyword(s):  
Molecular Properties ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Natural Bond Orbitals ◽  
Two Component ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

scholarly journals Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

2015 ◽  
Vol 113 (13-14) ◽  
pp. 1937-1951 ◽  
Author(s):  
Chi Y. Cheng ◽  
Matthew S. Ryley ◽  
Michael J.G. Peach ◽  
David J. Tozer ◽  
Trygve Helgaker ◽  
...  
Keyword(s):  
Nuclear Spin ◽  
Molecular Properties ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

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...

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