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Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds

✍ Scribed by Roy, R. K.; Krishnamurti, S.; Geerlings, P.; Pal, S.

Book ID
120358189
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
114 KB
Volume
102
Category
Article
ISSN
1089-5639

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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