scholarly journals Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

2014 ◽  
Vol 141 (15) ◽  
pp. 151101 ◽  
Author(s):  
M. Natalia C. Zarycz ◽  
Stephan P. A. Sauer ◽  
Patricio F. Provasi
Keyword(s):  
Isotope Effect ◽  
Molecular Orbital ◽  
Electron Correlation ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Molecular Orbital Analysis ◽  
Spin Spin Coupling ◽  
Orbital Analysis

scholarly journals A Molecular Orbital Treatment of13C–H Spin-Spin Coupling Constant

1965 ◽  
Vol 38 (7) ◽  
pp. 1224-1224 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Isao Morishima ◽  
Mutsuo Fujii ◽  
Kenichi Fukui
Keyword(s):  
Molecular Orbital ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Spin Coupling

An estimate of the spin–spin coupling constant, 1J(1H,13C), in gaseous benzene

1996 ◽  
Vol 74 (8) ◽  
pp. 1524-1525 ◽  
Author(s):  
Ted Schaefer ◽  
Guy M. Bernard ◽  
Frank E. Hruska
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Dielectric Constant ◽  
Magnetic Resonance ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Gaseous Benzene

An excellent linear correlation (r = 0.9999) exists between the spin–spin coupling constants 1J(1H,13C), in benzene dissolved in four solvents (R. Laatikainen et al. J. Am. Chem. Soc. 117, 11006 (1995)) and Ando's solvation dielectric function, ε/(ε – 1). The solvents are cyclohexane, carbon disulfide, pyridine, and acetone. 1J(1H,13C)for gaseous benzene is predicted to be 156.99(2) Hz at 300 K. Key words: spin–spin coupling constants, 1J(1H,13C) for benzene in the vapor phase; spin–spin coupling constants, solvent dielectric constant dependence of 1J(1H,13C) in benzene; benzene, estimate of 1J(1H,13C) in the vapor; nuclear magnetic resonance, estimate of 1J(1H,13C) in gaseous benzene.

Form of the dihedral angle dependence of the spin-spin coupling constant JHNNH

1989 ◽  
Vol 25 (3) ◽  
pp. 338-341
Author(s):  
L. M. Kapkan ◽  
A. Yu. Chervinskii ◽  
T. M. Pekhtereva ◽  
Yu. I. Smirnov ◽  
A. F. Dmitruk
Keyword(s):  
Dihedral Angle ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Angle Dependence ◽  
Spin Spin Coupling
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