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|Title:||The basicities of a series of substituted acetophenones in the ground state: A DFT study|
De, B R
|Abstract:||A detailed study of the basicities of a series of p-substituted acetophenones(aromatic conjugated system) and their O-protonated counterparts has been performed using density functional theory (Becke, Lee, Yang and Parr [B3LYP]) method and 6-311G(d,p) basis sets with complete geometry optimization. The gas phase O-protonation is observed 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 protonation energies, relative to the unsubstituted acetophenones. Computed protonation energies are sought to be correlated with a number of computed system parameters such as the net charge on the carbonyl oxygen of the unprotonated bases, charge on the carbonyl oxygen and charge on the proton of the protonated bases. The overall basicity is explained by distant atom contribution in addition to the contribution from the carbonyl group.|
|Appears in Collections:||IJC-A Vol.47A(04) [April 2008]|
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