| 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 |