## Abstract Enthalpies of unsaturated oxygenated hydrocarbons and radicals corresponding to the loss of hydrogen atoms from the parent molecules are intermediates and decomposition products in the oxidation and combustion of aromatic and polyaromatic species. Enthalpies (Ξ~f~__H__^0^~298~) are calc
Assessment of Performance of G3B3 and CBS-QB3 Methods in Calculation of Bond Dissociation Energies
β Scribed by Qi Xiu-Juan; Feng Yong; Liu Lei; Guo Qing-Xiang
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 64 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0256-7660
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β¦ Synopsis
Assessment of Performance of G3B3 and CBS-QB3 Methods in
Calculation of Bond Dissociation Energies QI, Xiu-Juan(δΊη§ε¨) FENG, Yong(ε°ε) LIU, Lei(εη£) GUO, Qing-Xiang*(ιεΊη₯₯)
π SIMILAR VOLUMES
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The reactions of CF3 radicals with the C3 to C7 cyclanes and spiropentane were studied and the following Arrhenius parameters were obtained for the reaction CFB mole) (kcal/mole) C yclopropane 11.54 8.73 100.7 Cyclobutane 11.66 6.48 95.7 Cyclopentane 12.30 6.18 94.3 C yclohexane 12.12 6.26 94.9 Cyc
## Abstract Valence bond (VB) calculations using a doubleβzeta D95 basis set have been performed for borazine, B~3~N~3~H~6~ and for benzene, C~6~H~6~ in order to determine the relative weights of individual standard Lewis structures. In the delocalized resonance scheme of borazine, the structure (I
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