Design and prediction of high potent<i>ansa</i>-zirconocene catalyst for olefin polymerizations: combined DFT calculations and QSPR approach
Manussada Ratanasak, Jun‐ya Hasegawa, Vudhichai Parasuk
Abstract
Density functional calculations were carried out to predict activities, regio- and stereoselectivity, and to design new<italic>ansa</italic>-zirconocene catalysts for olefin polymerizations.
Topics & Concepts
ChemistryStereoselectivityOlefin fiberCatalysisQuantitative structure–activity relationshipOlefin polymerizationDensity functional theoryComputational chemistryOrganic chemistryStereochemistryOrganometallic Complex Synthesis and CatalysisMachine Learning in Materials ScienceCarbon dioxide utilization in catalysis