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http://nopr.niscpr.res.in/handle/123456789/16459| 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] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCB 38B(6) 657-659.pdf | 697.19 kB | Adobe PDF | View/Open |
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