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|Title:||Basicity of a series of substituted acetophenones in some low-lying excited states: A theoretical study|
|Authors:||Dinda, D K|
De, B R
|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.|
|Appears in Collections:||IJC-B Vol.39B(12) December 2000]|
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