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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Roy, Ram Kinkar | - |
dc.date.accessioned | 2021-10-12T11:37:52Z | - |
dc.date.available | 2021-10-12T11:37:52Z | - |
dc.date.issued | 1999-06-15 | - |
dc.identifier.uri | https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291099-1395%28199906%2912%3A6%3C503%3A%3AAID-POC149%3E3.0.CO%3B2-2 | - |
dc.identifier.uri | http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2751 | - |
dc.description.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. | en_US |
dc.language.iso | en | en_US |
dc.publisher | Wiley | en_US |
dc.subject | Chemistry | en_US |
dc.subject | Aromatic Carbonyl compounds | en_US |
dc.subject | Global reactivity descriptors | en_US |
dc.title | Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors | en_US |
dc.type | Article | en_US |
Appears in Collections: | Department of Chemistry |
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