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A semiempirical MO study on the cause of different acidic behaviour of some aromatic chelating ligands towards Mo(VI) entity Nag Purnima1, Bohra Rakesh2 1School of Engineering and Technology, Jaipur National University, Jaipur 2Department of Chemistry, University of Rajasthan, Jaipur Online published on 14 February, 2012. Abstract A semiemprical MO study of some aromatic chelating ligands containing oxygen, nitrogen and/or sulfur donor atoms has been carried out to understand the cause of different acidic behaviour towards Mo(VI) entity. Changes in atom electron densities and relative energies of these ligands and their anions are in accordance with the relative acidities viz. o-aminothiophenol (I)> o-aminophenol(II) > o-aminobenzyl alcohol(III) > o-amino aniline(IV). Geometries of these ligands and their anions are also optimized with the help of semiemperical MO calculations. Top Keywords Aromatic chelating ligands, acidic behaviour, charge densities, relative energies, optimized geometries. Top | |
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