Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study
β Scribed by Thana Maihom; Saowapak Choomwattana; Dr. Pipat Khongpracha; Prof. Dr. Michael Probst; Prof. Dr. Jumras Limtrakul
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 538 KB
- Volume
- 13
- Category
- Article
- ISSN
- 1439-4235
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π SIMILAR VOLUMES
As a first step toward a detailed study of solvent effects on inorganic reaction mechanisms, we have introduced the selfconsistent reaction field in a density functional scheme. To test our results, we have studied the thermodynamics of the tautomerization reactions of formamide and 2-pyridone, for
## Abstract Highβquality DFT calculations are employed to estimate the arene exchange energies for reactions of general formula: For C~60~ and C~70~ complexes of Cr(CO)~3~, full geometry optimizations at the DFT level using moderately large basis sets were performed, while for the other systems a