Theory of the carbon-13 proton spin-spin coupling and the proton shielding surfaces of the methane molecule
- 20 August 1987
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 61 (6) , 1415-1421
- https://doi.org/10.1080/00268978700101881
Abstract
The form of the carbon-13 proton spin-spin coupling surface of the methane molecule is investigated. The three first-order and twelve second-order independent symmetry coordinate coefficients required to determine the four distinct coupling constants for small but otherwise arbitary displacements from equilibrium are identified. Valence coordinate coefficients for the surface are also determined. The results will be of help in understanding the effects of temperature and of primary and secondary isotopic substitution on the observed coupling and also in simplifying ab initio calculations of the surface for methane and for 1 J(X, Y) in other XY 4 compounds of Td symmetry. The results are also applicable to the proton shielding surface of methane and the Y nuclear shielding surfaces in other XY 4 compounds of Td symmetry.Keywords
This publication has 7 references indexed in Scilit:
- Temperature dependence of the carbon-13 proton spin-spin coupling constant in gaseous methaneMolecular Physics, 1987
- Calculations of the force field of the methane moleculeMolecular Physics, 1987
- Theory of the proton-proton spin-spin coupling surface of the methane moleculeChemical Physics Letters, 1986
- Isotope effects on spin-spin couplingJournal of the American Chemical Society, 1986
- The zero point vibrational contribution to the13C–H spin–spin coupling constant in methane. An ab initio resultJournal of the Chemical Society, Chemical Communications, 1986
- Property surfaces and molecular symmetryChemical Physics Letters, 1982
- The anharmonic force field and equilibrium structure of methaneMolecular Physics, 1979