Reaction mechanisms between AlH โบ and HF molecule are theoretically investigated. Ab initio calculations demonstrate that there are two parallel reaction channels: one is an addition reaction to give H AlF via the three-membered ring 2 ลฝ . transition state TS and the other is a dehydrogenation react
Theoretical Studies of Paracyclophanes and Related Molecules
โ Scribed by Roberto Salcedo; Ana Martinez; L. Enrique Sansores; Norma Mireles
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
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๐ SIMILAR VOLUMES
Nine single-bonded nitrogen cluster-type molecules N x s 8แ24 were x 12 6 h 8 h compact structures are the most important factors for the single-bonded cluster-type molecule formation. The four-or six-membered ring structures do not favor this type of molecule.
To verify the semiempirical-type localized hydrogen bonding analysis methods introduced by us several years ago, the intramolecular oxygen and hydrogen relations within salicylaldehyde are selected as the major topic in this theoretical study. The B3LYPr6-31G\*\* density functional method is chosen