Towards the design of new electron donors for Ziegler-Natta catalyzed propylene polymerization using QSPR modeling was written by Ratanasak, Manussada;Rungrotmongkol, Thanyada;Saengsawang, Oraphan;Hannongbua, Supot;Parasuk, Vudhichai. And the article was included in Polymer in 2015.Synthetic Route of C11H20O4 This article mentions the following:
Electron donors enhance the productivity and isotacticity of products of the Ziegler-Natta catalyzed propylene polymerization Using the fact that adsorption energies of electron donors to catalyst surface are linearly related to activities, the Quant. Structure Property Relationship (QSPR) for adsorption energies was performed for a set of 24 compounds from 3 different groups, i.e., phthalates, 1,3-diethers and malonates using the multiple linear regression (MLR) anal. The QSPR model shows high correlation (R2 = 0.84, R2CV = 0.83) between adsorption energies and 3 descriptors, i.e., the radius of gyration (50%), the dipole moment (16%), and the forcite bond energy (34%). Consequently, the catalyst activity of propylene polymerization mainly depended on steric hindrance. The predictive ability of the model was successfully validated with a set of five electron donors which randomly selected from three different groups. Predictive R2 for the test set was 0.77, indicating good predictive ability of the model. The QSPR model provided the valuable information for the design of better electron donors for propylene polymerization In the experiment, the researchers used many compounds, for example, malonic acid dibutyl ester (cas: 1190-39-2Synthetic Route of C11H20O4).
malonic acid dibutyl ester (cas: 1190-39-2) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Synthetic Route of C11H20O4
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics