So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Matyjaszewski, Krzysztof; Poli, Rinaldo researched the compound: 2-Bromopropanenitrile( cas:19481-82-4 ).Application of 19481-82-4.They published the article 《Comparison of Bond Dissociation Energies of Dormant Species Relevant to Degenerative Transfer and Atom Transfer Radical Polymerization》 about this compound( cas:19481-82-4 ) in Macromolecules. Keywords: bond dissociation energy dormant species transfer atom radical polymerization; dithiobenzoate bond dissociation energy transfer atom radical polymerization; dithioacetate bond dissociation energy transfer atom radical polymerization. We’ll tell you more about this compound (cas:19481-82-4).
D. functional calculations are reported for the bond dissociation energy (BDE) of a number of dithioacetates, CH3C(S)S-R and selected dithiobenzoates, PhC(S)S-R, of relevance to reversible addition-fragmentation transfer (RAFT) controlled radical polymerization In comparison with previously reported calculations [Gillies, M. B.; Matyjaszewski, K.; Norrby, P.-O.; Pintauer, T.; Poli, P.; Richard, R. Macromols. 2003, 36, 8551-8559] at the same level on corresponding R-X systems (X = Cl, Br, I, N3, S2CNMe2), the results reveal significant steric and polar effects on the BDE. Particularly bulky R groups (tBu, C(CH3)2COOMe) yield relatively weaker R-S2CZ (Z = Me, Ph) bonds, such that the radical transfer process to R’-S2CZ where R’ is less sterically encumbering (e.g., CH(CH3)COOMe) is less favorable, when compared to the same transfer to R’-Cl (or R’-Br). As indicated by an anal. of DFT computed natural charges, electroneg. substituents in the α position of the R group (F, OMe, OAc, and also multiple substitution with Cl atoms) reinforce the ionic component of the R-X bond when X is a more electroneg. group (i.e., Cl, Br) relative to S2CZ. Therefore, transfer of these radicals is also disfavored for R’-S2CZ relative to R’-Cl or R’-Br. These effects rationalize exptl. observations and can be used as a guiding tool for the rational design of ATRP initiators and RAFT transfer agents.
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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI