International audienceDensity 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. Macromolecules2003, 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 ...
Pierre Mignon and Philippe Chaumont are acknowledged for helpful discussions.International audienceA...
High-level ab initio molecular orbital calculations are used to study the thermodynamics and electro...
International audienceThis study has addressed the radical polymerization of styrene mediated by the...
International audienceDensity functional calculations are reported for the bond dissociation energy ...
International audienceDensity functional calculations are reported for the bond dissociation energy ...
International audienceDFT calculations at the B3P86/6-31G** level have been carried out to derive th...
International audienceDFT calculations at the B3P86/6-31G** level have been carried out to derive th...
International audienceDFT calculations at the B3P86/6-31G** level have been carried out to derive th...
The effects of the R- and Z-substituents on radical stability in the reversible addition fragmentati...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
A set of 303 R-X bond dissociation free energies (BDFEs) at 298.15 K in acetonitrile, along with cor...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
The substituents effects on radical stability in the reversible addition fragmentation chain transfe...
Pierre Mignon and Philippe Chaumont are acknowledged for helpful discussions.International audienceA...
High-level ab initio molecular orbital calculations are used to study the thermodynamics and electro...
International audienceThis study has addressed the radical polymerization of styrene mediated by the...
International audienceDensity functional calculations are reported for the bond dissociation energy ...
International audienceDensity functional calculations are reported for the bond dissociation energy ...
International audienceDFT calculations at the B3P86/6-31G** level have been carried out to derive th...
International audienceDFT calculations at the B3P86/6-31G** level have been carried out to derive th...
International audienceDFT calculations at the B3P86/6-31G** level have been carried out to derive th...
The effects of the R- and Z-substituents on radical stability in the reversible addition fragmentati...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
A set of 303 R-X bond dissociation free energies (BDFEs) at 298.15 K in acetonitrile, along with cor...
International audienceA set of 303 R X bond dissociation free energies (BDFEs) at 298.15 K in aceton...
The substituents effects on radical stability in the reversible addition fragmentation chain transfe...
Pierre Mignon and Philippe Chaumont are acknowledged for helpful discussions.International audienceA...
High-level ab initio molecular orbital calculations are used to study the thermodynamics and electro...
International audienceThis study has addressed the radical polymerization of styrene mediated by the...