Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors

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dc.contributor.authorRoy, Ram Kinkar
dc.date.accessioned2021-10-12T11:37:52Z
dc.date.available2021-10-12T11:37:52Z
dc.date.issued1999-06-15
dc.description.abstractThe 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.identifier.urihttps://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291099-1395%28199906%2912%3A6%3C503%3A%3AAID-POC149%3E3.0.CO%3B2-2
dc.identifier.urihttp://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2751
dc.language.isoenen_US
dc.publisherWileyen_US
dc.subjectChemistryen_US
dc.subjectAromatic Carbonyl compoundsen_US
dc.subjectGlobal reactivity descriptorsen_US
dc.titleReactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptorsen_US
dc.typeArticleen_US

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