A quasi-SMILES based QSPR Approach towards the prediction of adsorption energy of Ziegler − Natta catalysts for propylene polymerization. (August 2016)

• Record Type: Journal Article
• Authors: Achary, P. Ganga Raju; Begum, Sanija; Toropova, Alla P.; Toropov, Andrey A.
• Is Part Of: Materials discovery. Volume 5(2016)
• Page Start: 22
• Page End: 28
• Publication Date: 2016-08
• Subjects: Propylene polymerization -- Quantitative structure–property relationships -- Quasi-SMILES -- adsorption energies -- Modeling and simulation; Materials -- Periodicals; Materials; Electronic journals; Periodicals; 677.4
• DOI: 10.1016/j.md.2016.12.003
• Languages: English
• ISSNs: 2352-9245

Abstract

Graphical abstract: Abstract: 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.