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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
|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.|
|Appears in Collections:||IJC-B Vol.38B(06) [June 1999]|
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