NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method†

2009 ◽  
Vol 113 (52) ◽  
pp. 14936-14942 ◽  
Author(s):  
Rodrigo M. Gester ◽  
Herbert C. Georg ◽  
Sylvio Canuto ◽  
M. Cristina Caputo ◽  
Patricio F. Provasi
Keyword(s):  
Systematic Investigation ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Shielding ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Correlating the 31P NMR Chemical Shielding Tensor and the 2JP,C Spin–Spin Coupling Constants with Torsion Angles ζ and α in the Backbone of Nucleic Acids

2012 ◽  
Vol 116 (12) ◽  
pp. 3823-3833 ◽  
Author(s):  
Ladislav Benda ◽  
Zuzana Sochorová Vokáčová ◽  
Michal Straka ◽  
Vladimír Sychrovský
Keyword(s):  
Nucleic Acids ◽  
31P Nmr ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Shielding ◽  
Torsion Angles ◽  
Spin Coupling Constants ◽  
Shielding Tensor ◽  
Spin Spin Coupling

Deuterium isotope effects on the 119Sn shielding constants and spin–spin coupling constants in stannane and the stannonium cation

1987 ◽  
Vol 65 (7) ◽  
pp. 1469-1473 ◽  
Author(s):  
Kevin L. Leighton ◽  
Roderick E. Wasylishen
Keyword(s):  
Isotope Effect ◽  
Isotope Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Shielding ◽  
Equilibrium Bond Length ◽  
Shielding Constants ◽  
Spin Coupling Constants ◽  
Deuterium Isotope Effects ◽  
Spin Spin Coupling

Deuterium induced isotope effects on the 119Sn chemical shielding constants have been measured for stannane and the stannonium cation; they are found to be approximately −0.403 ppm/D and −0.05 ppm/D respectively. The 119Sn shifts in the series SnDnH4−n (n ≤ 4) deviate from additivity as predicted by Jameson and Osten. The primary and secondary isotope effects on Sn–H spin–spin coupling for stannane were obtained and are −2.8 Hz and −1.7 Hz respectively. The primary isotope effect for Sn–H spin–spin coupling for the stannonium cation was found to be −11.6 ± 7 Hz; an accurate value for the secondary isotope effect on the spin–spin coupling could not be obtained. The derivative of the 119Sn shielding constant and J (Sn,H) with respect to extensions in the equilibrium bond length have been calculated for stannane.

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

Recent advances in computational 31 P NMR: Part 2. Spin-spin coupling constants

2019 ◽  
Vol 58 (6) ◽  
pp. 500-511
Author(s):  
Leonid B. Krivdin
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Recent Advances ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

scholarly journals Basis set dependence of 1H–X spin–spin coupling constants in non-empirical pure DFT framework, X = 1H, 13C, 19F, 35Cl: Case of CHCl=CH–CF3 stereoisomers

AIP Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 035113
Author(s):  
Olivier Holtomo ◽  
Mama Nsangou ◽  
Ousmanou Motapon
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
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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