An a b i n i t i o study of the energies and structures of ketene, oxirene, and ethynol
- 1 May 1978
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 68 (9) , 4244-4247
- https://doi.org/10.1063/1.436291
Abstract
The structures and relative energies of the lowest closed shell states of ketene, oxirene, and ethynol were studied with ab initio wavefunctions at several levels of theory. Geometries were optimized at the one‐configuration self‐consistent field (SCF) level of treatment using a double zeta (DZ) basis of 34 contracted Gaussian functions. The optimum structures were then refined with a basis including polarization functions (DZ+P). Correlation effects were included using the method of self‐consistent electron pairs (SCEP) which variationally treats singly and doubly substituted configurations and an important subset of the quadruple substitutions. The results show that oxirene is about 80 kcal less stable than ketene, while ethynol is only 35 kcal above ketene.Keywords
This publication has 20 references indexed in Scilit:
- A semi‐empirical MO theory for ionization potentials and electron affinitiesInternational Journal of Quantum Chemistry, 1977
- A theory of self-consistent electron pairs. Computational methods and preliminary applicationsThe Journal of Chemical Physics, 1976
- Mechanism of the Wolff rearrangement. 6. Ab initio molecular orbital calculations on the thermodynamic and kinetic stability of the oxirene moleculeJournal of the American Chemical Society, 1976
- Mechanism of the Wolff rearrangement. IV. Role of oxirene in the photolysis of .alpha.-diazo ketones and ketenesJournal of the American Chemical Society, 1973
- Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbonsJournal of the American Chemical Society, 1971
- Oxirene intermediate in the reaction of singlet methylene with carbon monoxideJournal of the American Chemical Society, 1971
- Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactionsJournal of the American Chemical Society, 1971
- Lowest excited states of keteneJournal of the American Chemical Society, 1971
- Photochemically induced rearrangement of ketene via an oxirene intermediateJournal of the American Chemical Society, 1970
- Absorption spectrum of ketene in the visible and near ultra-violetTransactions of the Faraday Society, 1966