A comparison of experimentally measured and calculated 11B quadrupolar coupling constants in the carboranes
- 15 September 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (6) , 2574-2576
- https://doi.org/10.1063/1.447991
Abstract
The 1 1B quadrupolar coupling constants for o r t h o, m e t a, and p a r a B1 0C2H1 2 have been experimentally determined by an NMR method. Theoretical values for the coupling constants and asymmetry parameters were calculated using the Xα‐SCF program. Agreement between experimental and theoretical values is poor and the possible causes are discussed.Keywords
This publication has 7 references indexed in Scilit:
- Application of Xα multiple-scattering theory to planar organic molecules: One-electron properties and ionization potentials of benzene, pyridine, pyrazine, pyrrole, and imidazoleThe Journal of Chemical Physics, 1980
- Solid state phase transitions and molecular reorientation in o r t h o- and p a r a-carborane: An isomer effectThe Journal of Chemical Physics, 1980
- Calculation of one-electron properties of LiH from Xα multiple-scattering wave functionsThe Journal of Chemical Physics, 1980
- Molecular reorientation in crystalline o r t h o-diarsadecaborane: 1H and 11B cw NMR resultsThe Journal of Chemical Physics, 1977
- An NMR study of icosahedral heteroatom borane derivativesJournal of Magnetic Resonance (1969), 1976
- Molecular reorientation and boron nuclear quadrupole interaction in crystalline o r t h o-carboraneThe Journal of Chemical Physics, 1975
- A new method for measuring longitudinal relaxation timesJournal of Magnetic Resonance (1969), 1973