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Title: The ground state basicities of a series of substituted acetophenones: A theoretical study
Authors: Dinda, D K
De, B R
Issue Date: Jun-1999
Publisher: NISCAIR-CSIR, India
Abstract: MNDO calculations with complete geometry optimization are carried out on a series of p-substituted acetophenones and their o-protonated counterparts. The gas phase o-protonation turns out to be exothermic case 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 protonation energies (PE) relative to the unsubstituted acetophenones. Electron releasing p-substituents increase PE by 0.3 eV and the electron withdrawing p- substituents decrease it by 0.5 eV. Computed protonation energies are sought to be correlated with a number or computed system parameters such as, the net charge on the carbonyl oxygen, charge on the proton and the computed hardness of the unprotonated species.
Page(s): 657-659
Appears in Collections:IJC-B Vol.38B(06) [June 1999]

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