Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors
✍ Scribed by R. K. Roy; K. Choho; F. De Proft; P. Geerlings
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 85 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0894-3230
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✦ Synopsis
The reactivity of acetaldehyde and some aromatic aldehydes towards acid-catalysed oxygen-18 exchange reactions with H 2 O 18 was studied using the density functional theory (DFT)-based reactivity descriptors local softness and local hardness. Local softness is used to predict the preferable reactive sites within a given molecule, whereas local hardness reproduces the experimental intermolecular reactivity trends. A new concept, intrinsic global hardness, obtained via filtering out the volume effect of the global softness, shows an excellent correlation with the degree of aromaticity of the compounds.