Theoretical studies on the structure of isobutane and the t e r t i a r y-butyl radical
- 1 May 1981
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 74 (9) , 5168-5173
- https://doi.org/10.1063/1.441726
Abstract
Ab initio SCF calculations are reported for the structure of isobutane and the tertiary‐butyl radical. The calculation provides valuable information for the structure of the methyl groups in isobutane. For the tertiary‐butyl radical, only one minimum is found on the ground state potential energy surface which corresponds to a nonplanar C3v geometry.Keywords
This publication has 9 references indexed in Scilit:
- On the barrier for rotation about the C–C bond of the ethyl radicalThe Journal of Chemical Physics, 1980
- A b i n i t i o study for the structure of propane and the n-propyl radicalThe Journal of Chemical Physics, 1979
- Configuration of the tert-butyl radicalJournal of the American Chemical Society, 1978
- Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinatesThe Journal of Chemical Physics, 1978
- The tilt and asymmetry of methyl groups in asymmetric environmentsJournal of the American Chemical Society, 1977
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic MoleculesThe Journal of Chemical Physics, 1971
- Structure of the Isobutane Molecule; Change of Dipole Moment on Isotopic SubstitutionThe Journal of Chemical Physics, 1960
- Microwave Spectrum, Structure, and Dipole Moment of PropaneThe Journal of Chemical Physics, 1960