Prediction of the Q-e parameters from structures of transfer chain agents

Alla P. Toropova, Andrey A. Toropov, Valentin O. Kudyshkin, Robert Rallo

Research output: Contribution to journalArticlepeer-review

Abstract

The empirical parameters of copolymerization Q-e have been examined as an endpoint for establishing the quantitative structure – property relationships (QSPRs). The possibility to build up QSPR for these parameters is demonstrated for 22 transfer chain agents. Data for 20 taken in the literature and two were investigated in direct experiment. The statistical qualities of the models for parameter e together with the negative decimal logarithm of Q × 10−4 (pQ) are quite good. The mechanistic interpretation for these models are suggested and discussed.

Original languageEnglish
Article number128
JournalJournal of Polymer Research
Volume22
Issue number7
DOIs
Publication statusPublished - Jul 10 2015

Keywords

  • Monte Carlo method
  • Q-e scheme
  • Radical polymerization

ASJC Scopus subject areas

  • Materials Chemistry
  • Polymers and Plastics
  • Organic Chemistry

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