Rodriguez-Sanchez, Isis published the artcileTheoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization: group Z, Recommanded Product: Benzyl diethylcarbamodithioate, the publication is Journal of Molecular Modeling (2009), 15(9), 1133-1143, database is CAplus and MEDLINE.
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.
Journal of Molecular Modeling published new progress about 3052-61-7. 3052-61-7 belongs to esters-buliding-blocks, auxiliary class Amine,Benzene,Amide, name is Benzyl diethylcarbamodithioate, and the molecular formula is C12H17NS2, Recommanded Product: Benzyl diethylcarbamodithioate.
Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics