Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization: group Z was written by Rodriguez-Sanchez, Isis;Glossman-Mitnik, Daniel;Zaragoza-Contreras, E. Armando. And the article was included in Journal of Molecular Modeling in 2009.Related Products of 27249-90-7 This article mentions the following:
The authors report theor. calculations, by d. functional theory (DFT), for 28 transfer agents used in reversible addition-fragmentation chain transfer (RAFT) polymerization Functional PBE1PBE and 3-21G* theory levels with Gaussian 03 software were used to determine the order of reactivity of RAFT agents through the evaluation of reactivity parameters such as global softness, global hardness and global philicity. The global softness of the agent was more favored when it contained benzyl or Ph groups as the Z group, than in RAFT agents with Z groups based on O, N, or S. When the Z group is based on O or N, the tendency to form zwitterionic bonds with the adjacent radical center is very high, causing reactivity reduction in these kinds of compounds (e.g., dithiocarbamates) in comparison with compounds that do not experience this type of event; however, with Z groups based on S, 2 fragmentation paths are possible, which reduces the fragmentation rate since both Z and R can function as leaving groups. With this study the authors contribute to the understanding of RAFT-mediated polymerization mechanisms by proposing an order of reactivity based on evaluating the importance of the Z group. In the experiment, the researchers used many compounds, for example, Benzyl benzodithioate (cas: 27249-90-7Related Products of 27249-90-7).
Benzyl benzodithioate (cas: 27249-90-7) 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 are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Related Products of 27249-90-7
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics