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Title: | Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors |
Authors: | Roy, Ram Kinkar |
Keywords: | Chemistry Aromatic Carbonyl compounds Global reactivity descriptors |
Issue Date: | 15-Jun-1999 |
Publisher: | Wiley |
Abstract: | The reactivity of acetaldehyde and some aromatic aldehydes towards acid-catalysed oxygen-18 exchange reactions with H2O18 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. |
URI: | https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291099-1395%28199906%2912%3A6%3C503%3A%3AAID-POC149%3E3.0.CO%3B2-2 http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2751 |
Appears in Collections: | Department of Chemistry |
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