## Abstract Thermal decomposition of cyclopentadiene to __c__βC~5~H~5~ (cyclopentadienyl radical) + H (1) and the reverse bimolecular reaction (β1) are studied quantumβchemically at the G2M level of theory. The dissociation pathway has been mapped out following the minimum energy path on the potent
Quantum chemical study on the thermal rearrangements of HNCRCR'CO
β Scribed by Li Yong-Hong; Hong San-Guo
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 226 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0256-7660
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π SIMILAR VOLUMES
AM1 molecular orbital method uing the unrestricted Hartree-F&( UHF) calculations has been applied to investigkte the thermal reaction of cyclohexadiene and methyl crotonate. The calculated reed& iqdicate that the thermal Diels-Alder reaction proceeds to product through the concerted path and two rad
The electronic structure and geometry of polymethylaluminoxane (MAO) [ 1Al(CH 3 )O1 ] n with different size (n = 4 -12) have been studied using quantum-chemical DFT (density functional theory) calculations. It has been found: 1) Starting from n = 6, the three-dimensional oxo-bridged (cage) structure