Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/16751
Title: Basicity of a series of substituted acetophenones in some low-lying excited states: A theoretical study
Authors: Dinda, D K
De, B R
Issue Date: Dec-2000
Publisher: NISCAIR-CSIR, India
Abstract: Gas phase proton affinities and transition energies of a series of p-substituted acetophenones in some low-lying excited states have been theoretically studied by MNDO calculations with complete geometry optimization of the relevant excited states. As in the case of ground states, the gas phase o-protonation turns out to be exothermic and the local stereochemical disposition of the proton is found to be almost the same in each case. The presence of p-substituent is seen to cause very little change of the proton affinities relative to unsubstituted acetophenones. Electron releasing p-substituents increase it by ~0.96 eV and electron withdrawing p-substituents decrease it by ~0.86 eV. Computed proton affinities are sought to be correlated with a number of computed system parameters e.g., the net charge on the carbonyl oxygen, charge on the proton and the computed hardness of the unprotonated species in the relevant excited state. The proton induced shifts are in general red shifts for the low-lying excited states.
Page(s): 963-966
URI: http://hdl.handle.net/123456789/16751
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.39B(12) December 2000]

Files in This Item:
File Description SizeFormat 
IJCB 39B(12) 963-966.pdf795.56 kBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.