A computational study of alkane hydrogen-exchange reactions on zeolites
β Scribed by Xiaobo Zheng; Paul Blowers
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 325 KB
- Volume
- 242
- Category
- Article
- ISSN
- 1381-1169
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π SIMILAR VOLUMES
Vibrational spectra of alkali metal exchanged zeolite Y were studied by means of lattice energy minimization and molecular dynamics. Results of the study show that the mid-infrared spectra are better reproduced with a valence force field used in MD calculations in comparison to the data calculated w
The reaction between tertiary butyl chloride and water clusters was examined by applying density functional theory calculations. The carbonium ion t-Bu(+) that is normally sandwiched between the water clusters was found to be absent, such that a Cbond;O covalent bond was formed in the intermediate (
## Abstract An aromatic boron hydride B~3~H~3~^2β^ and its various Li/Li^+^ doped isomers have been studied at the B3LYP/6β311+G(d) and M06/6β311+G(d) levels of theory to assess their hydrogen storage potential. Different types of interaction energies, reaction enthalpies and reaction electrophilic