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Research Article

QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene

Frederick Ignatz-Hoover,^# Ruslan Petrukhin,^§ Mati Karelson,^‡ and Alan R. Katritzky*^§

Flexsys America L.P., 260 Springside Drive, P.O. Box 5444, Akron, Ohio 44334-0444, Center of Heterocyclic Compounds, Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, Florida 32611-7200, and Department of Chemistry, University of Tartu, Jakobi St. 2, Tartu 51014, Estonia

J. Chem. Inf. Comput. Sci., 2001, 41 (2), pp 295–299

DOI: 10.1021/ci0000528

Publication Date (Web): March 9, 2001

Flexsys America L.P.

University of Florida.

‡

University of Tartu.

Corresponding author phone: (352)392-0554; fax: (352)392-9199; e-mail: katritzky@chem.ufl.edu.

Abstract

Quantitative structure−reactivity relationships (QSRR) are deduced for kinetic chain-transfer constants for 90 agents on styrene polymerization at 60 °C. Three- and five-parameter correlations were obtained with R² of 0.725 and 0.818, respectively. The descriptors involved in the correlations are consistent with the proposed mechanism of the chain-transfer reactions.

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