P. Ganga Raju Achary , Sanija Begum , Alla P. Toropova , Andrey A. Toropov
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A quasi-SMILES based QSPR Approach towards the prediction of adsorption energy of Ziegler − Natta catalysts for propylene polymerization
QSPR models are well known for reliable prediction of physicochemical properties. The quasi-SMILES code of the internal donor molecules are derived from the different molecular fragments of phthalates, 1,3-diethers and malonates. The adsorption energy has been modeled with the optimal descriptor derived from such quasi-SMILES codes. QSPR model was successfully applied for designing 24 new internal donors for the ZN catalyzed propylene polymerization with better adsorption energies. The science of quasi-QSPR model is not sufficient for an abstract, therefore described in detail in the paper so that one can learn how to develop the quasi-SMILES based models.
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