Lone-Pair Orientation Effect of an α-Oxygen Atom on 1JCC NMR Spin−Spin Coupling Constants in o-Substituted Phenols. Experimental and DFT Study

2007 ◽  
Vol 3 (4) ◽  
pp. 1284-1294 ◽  
Author(s):  
Oscar E. Taurian ◽  
Rubén H. Contreras ◽  
Dora G. De Kowalewski ◽  
Jorge E. Pérez ◽  
Cláudio F. Tormena
Keyword(s):  
Oxygen Atom ◽  
Lone Pair ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Dft Study ◽  
Orientation Effect ◽  
Substituted Phenols ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants

1990 ◽  
Vol 210 ◽  
pp. 175-186 ◽  
Author(s):  
R.H. Contreras ◽  
C.G. Giribet ◽  
M.C.Ruiz De Azúa ◽  
C.N. Cavasotto ◽  
G.A. Aucar ◽  
...  
Keyword(s):  
Chemical Analysis ◽  
Quantum Chemical ◽  
Lone Pair ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Quantum Chemical Analysis ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Isomerization effects on chemical shifts and spin-spin coupling constants of polyacetylene chains: A GIAO-DFT study

2011 ◽  
Vol 111 (7-8) ◽  
pp. 1616-1625 ◽  
Author(s):  
G. Colherinhas ◽  
T. L. Fonseca ◽  
H. C. Georg ◽  
M. A. Castro
Keyword(s):  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Dft Study ◽  
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

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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