Thermochemistry and Electronic Structure of the Pyrrolyl Radical
โ Scribed by Gianola, Adam J.; Ichino, Takatoshi; Hoenigman, Rebecca L.; Kato, Shuji; Bierbaum, Veronica M.; Lineberger, W. Carl
- Book ID
- 126423422
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 217 KB
- Volume
- 108
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
An ab initio study of the electronic structure of SiH; and SiF; anions, and the corresponding neutral molecules, has been carried out using perturbation theory. Correlation energy treatments include both MP4 and QCISD methods. The anion thermochemistry is calculated through several isodesmic process
A new estimate is derived for the group additivity contribution AH,"IO-(O),l = 55 2 6 kJ mol ', based upon recent experimental data, which enables heats of formation and bond dissociation energies to be estimated for species RO,,R and RO, (R = H, CH,, and CF,). Semi-empirical MNDO calculated heats o