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Alkyl bromides are used as initiators in most of the atom transfer radical polymerization (ATRP) process and play an important role for controlling the ATRP equilibrium. In this work, the effect of solvent on equilibrium constant of ATRP ( K   ATRP ) and rate constant of activation ( k   act ) of three isomeric alkyl bromides [namely,  N -phenyl(3-bromo-3-methyl)succinimide,  N -phenyl(3-bromo-4-methyl)succinimide, and  N -phenyl(3-bromomethyl)succinimide] is reported. The  k   act  and  K   ATRP  values of alkyl bromide are determined experimentally using UV–Vis-NIR spectrometry. The termination rate constant for model compound is calculated using DOSY NMR spectroscopy. The  k   act  and  K   ATRP  values for the mentioned alkyl bromides are determined in five different polar solvent and the effect of polarity is observed. The obtained values of  k   act  and  K   ATRP  of  N -phenyl(3-bromo-3-methyl)succinimide in acetonitrile at 25 °C is 6.60 × 10 −2  L mol −1  s −1  and 1.42 × 10 −9 , respectively. These values are quite comparable with the experimentally determined reported  k   act  and  K   ATRP  of values of acrylates and benzyls initiators. Alternatively, the investigation of possible chain initiation activity for the ATRP process for the mentioned alkyl bromides is carried out theoretically using density functional theory (DFT) method [B3LYP/6-31+G(d) level]. A good correlation is obtained between the experimentally determined and theoretically calculated  K   ATRP  values of studied alkyl bromides in chosen solvents. Significantly, it is found that the values of  k   act  and  K   ATRP  of alkyl bromides is solvent dependent and the magnitude values of the  k   act  and  K   ATRP  increases with increasing the solvent polarity. The proposed bromo substituted succinimides can be used as the initiator for the polymerization of acrylates, benzyls, maleimides, and itaconimides monomer under the selected solvent system.

pure and applied chemistry

Experimental determination of activation rate constant and equilibrium constant for bromo substituted succinimide initiators for an atom transfer radical polymerization process