CCL: DFT for reactivity indices
- From: Olasunkanmi Lukman Olawale
<walecomuk---yahoo.co.uk>
- Subject: CCL: DFT for reactivity indices
- Date: Sun, 10 Nov 2013 13:06:26 +0000 (GMT)
Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk^^yahoo.co.uk]
Dear fellow subscribers,
I have used conceptual DFT to calculate some global reactivity indices and fukui
indices of some compounds. Is it reasonable to use the values obtained to
compare chemical reactivity of two different compounds with the same functional
groups? Previous articles I came across have only used these parameters to
compare reactivity of isomeric compounds.