Further theoretical studies of the spin–spin coupling constant of HD. Coupled Hartree–Fock calculations of the paramagnetic orbital term and new calculations of the Fermi‐contact term

1979 ◽  
Vol 71 (2) ◽  
pp. 922-924 ◽  
Author(s):  
Jerome M. Schulman ◽  
Wellington S. Lee
Keyword(s):  
Spin Coupling ◽  
Contact Term ◽  
Theoretical Studies ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Hartree Fock ◽  
Fermi Contact ◽  
Spin Spin Coupling ◽  
Fermi Contact Term

Indirekte Kernspinkopplung zwischen Protonen und Elementen der IV. Gruppe

1964 ◽  
Vol 19 (1) ◽  
pp. 139-142 ◽  
Author(s):  
Herbert Dreeskamp
Keyword(s):  
Electron Density ◽  
Strong Correlation ◽  
Valence Electron ◽  
Spin Coupling ◽  
Atomic Data ◽  
Coupling Constant ◽  
Methyl Group ◽  
Hartree Fock ◽  
Fermi Contact ◽  
Spin Spin Coupling

The indirect spin-spin coupling between protons and Ge73, spin 9/2, in the tetraedric molecule GeH4 has been measured. JGe-H = 97,6 Hz. Introducing the normalized coupling constant J′ which is obtained by dividing the measured coupling constant by the product of the magnetogyric ratios of the coupling nuclei, a strong correlation is found between this quantity for XH4 (X = C, Si, Ge, Sn, Pb) and the electron density of the valence electron at the nucleus obtained from HARTREE-FOCK calculations or experimental atomic data. This demonstrates that at least in these cases the FERMI contact contribution is dominant. For the analogeous tetramethyl compounds the same relation holds only to the extend that the C - H coupling in the methyl group is constant.

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
Sign in / Sign up

Export Citation Format

Share Document