Abstract
The valence-bond theory for the contact electron-spin coupling of nuclear magnetic moments is used to calculate the proton-proton, proton-fluorine, and fluorine-fluorine coupling constants in ethanic and ethylenic molecules. A considerable simplification is introduced into the theory by approximations which reduce the problem to one involving only a small number of electrons and canonical structures. The agreement between calculated and experimental values is such as to demonstrate that the mechanism considered is the one of primary importance for the nuclear coupling in the compounds studied. Of particular interest is the theoretical confirmation of the observation that in ethylenic compounds the trans coupling between nuclei (HH, HF, FF) is considerably larger than cis coupling.
Keywords
FluorineProtonCoupling constantChemistryElectronCoupling (piping)Valence electronMagnetic momentSpin (aerodynamics)MoleculeValence (chemistry)Atomic physicsComputational chemistryPhysicsMaterials scienceCondensed matter physicsNuclear physicsQuantum mechanicsThermodynamicsOrganic chemistry
Affiliated Institutions
Related Publications
Relativistic and nonrelativistic effective core potentials for xenon. Applications to XeF, Xe2, and Xe2+
Valence electron calculations on the low-lying electronic states of XeF, Xe2, and Xe2+ are reported using recently developed nonrelativistic and relativistic effective core pote...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> studies of the electronic structrue of UF6, UF6+, and UF−6 using relativistic effective core potentials
A b initio calculations are performed on the electronic states of UF6, UF6+, and UF−6 using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP f...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure
Recently methods have been developed [L. R. Kahn, P. Baybutt, and D. G. Truhlar, J. Chem. Phys. 65, 3826 (1976)] to replace the core electrons of atoms by ab initio effective co...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective spin-orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO
A b initio effective spin-orbit operators, based on relativistic effective core potentials, are used to determine the spin-orbit coupling constants for CH(X 2Πr), OH(X 2Πi), SiH...
One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water
Self-consistent-field calculations are reported for the ground state of the water molecule in a contracted and uncontracted Gaussian basis set. The uncontracted set is shown to ...
Publication Info
- Year
- 1959
- Type
- article
- Volume
- 30
- Issue
- 1
- Pages
- 11-15
- Citations
- 2940
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
2940
OpenAlex
Cite This
Martin Karplus
(1959).
Contact Electron-Spin Coupling of Nuclear Magnetic Moments.
The Journal of Chemical Physics
, 30
(1)
, 11-15.
https://doi.org/10.1063/1.1729860
Identifiers
- DOI
- 10.1063/1.1729860