An INDO study of the hyperfine coupling constants and equilibrium geometries of some tetra-atomic radicals
- 1 March 1973
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 25 (3) , 707-712
- https://doi.org/10.1080/00268977300100641
Abstract
Equilibrium geometries and isotropic hyperfine coupling constants have been estimated for the series of radicals CH n F3-n , CH n Cl3-n , CCl n F3-n and S1H n F3-n using the INDO method. The theoretical hyperfine splittings agree well with experimental values including the unusually large proton splittings of 34·6 G and 89·9 G recently reported for SiH2F and SiHF2.Keywords
This publication has 17 references indexed in Scilit:
- Structure of Methylchlorosilyl RadicalsThe Journal of Chemical Physics, 1972
- ESR Spectra of the Fluorinated Silyl RadicalsThe Journal of Chemical Physics, 1972
- Substituent effects on the geometry of some trigonal radicalsMolecular Physics, 1972
- Nuclear and electron spin polarizations during radical reactionsThe Journal of Physical Chemistry, 1971
- Applications of the INDO method to some radicals containing second row elementsTheoretical Chemistry Accounts, 1971
- Etude par résonance paramagnétique électronique de la structure du radical13CCl3Molecular Physics, 1971
- Electron spin resonance of organosilyl radicals in solutionJournal of the American Chemical Society, 1969
- Molecular orbital theory of the electronic structure of organic compounds. II. Spin densities in paramagnetic speciesJournal of the American Chemical Society, 1968
- Molecular-Orbital Theory of Geometry and Hyperfine Coupling Constants of Fluorinated Methyl RadicalsThe Journal of Chemical Physics, 1968
- ESR Spectra and Structure of the Fluorinated Methyl RadicalsThe Journal of Chemical Physics, 1965