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Please use this identifier to cite or link to this item: http://dspace.bits-pilani.ac.in:8080/jspui/xmlui/handle/123456789/2751
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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