Semiempirical quantum chemical calculation of1J(13CH) and3J(13CH) spin-spin coupling constants

1980 ◽  
Vol 20 (6) ◽  
pp. 940-942
Author(s):  
V. N. Solkan ◽  
N. B. Leonidov
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Calculation ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Semiempirical Quantum Chemical Calculation

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

2008 ◽  
Vol 53 (4) ◽  
pp. 249-268 ◽  
Author(s):  
Trygve Helgaker ◽  
Michał Jaszuński ◽  
Magdalena Pecul
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Calculation ◽  
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...

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

Study of stereochemical dependences of the direct13C−1H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method

1997 ◽  
Vol 46 (2) ◽  
pp. 251-253 ◽  
Author(s):  
A. V. Afonin ◽  
N. M. Peruchena ◽  
L. Sosa ◽  
R. H. Contreras
Keyword(s):  
Quantum Chemical ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Exploring the Structure of a DNA Hairpin with the Help of NMR Spin−Spin Coupling Constants:  An Experimental and Quantum Chemical Investigation

2002 ◽  
Vol 106 (39) ◽  
pp. 10242-10250 ◽  
Author(s):  
Vladimír Sychrovský ◽  
Jaroslav Vacek ◽  
Pavel Hobza ◽  
Lukáš Žídek ◽  
Vladimír Sklenář ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Coupling Constants ◽  
Chemical Investigation ◽  
Spin Coupling ◽  
Dna Hairpin ◽  
Quantum Chemical Investigation ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Analysis of effect of specific C-H ...X interaction on the direct13C-1H spin-spin coupling constants based onab initio quantum-chemical calculations

1996 ◽  
Vol 45 (6) ◽  
pp. 1292-1295 ◽  
Author(s):  
A. V. Afonin ◽  
C. Vizioli ◽  
M. de Azua Ruiz ◽  
R. H. Contreras
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
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