3D-QSAR as a Tool for Understanding and Improving Single-Site Polymerization Catalysts. A Review

Abstract

This paper reviews the findings of quantitative structure−activity relationship (QSAR) studies focusing on single-site polymerization catalysts, with special attention paid to the use of 3D-QSAR tools. Such tools reveal the fine details of catalyst structure that may be correlated with polymerization activity or the properties of the synthesized polymer. The introduction of effective single-site polymerization catalysts, in addition to allowing scientists to synthesize new tailor-made polymers, has enabled a detailed theoretical analysis of the synthesis process. The benefits of single-site polymerization for theoretical studies include easy elucidation of the catalyst structure, a well-defined mechanism of action, and the fact that experiments can be systematically conducted on catalyst series featuring different substitution patterns. Using QSAR methods, experimental results can be related to theoretical measurements through statistical or chemometric tools. These tools have been extensively and successfully used in the field of drug design. © 2014 American Chemical Society