QSPR Prediction of Chain-Transfer Constants Employing Optimal Descriptors

E.A. CASTRO; P.R. DUCHOWICZ; A.A. TOROPOV; I.N. NURGALIEV; V.O.KUDYSHKIN

Global J. Mol. Sci.

Año: 2006 vol. 1 p. 9 - 14

We resort to the QSPR Theory to relate kinetic chain-transfer constants from free-radical polymerization reactions with the molecular structure of 19 chain-transfer-monomer systems, in order to predict this relevant physicochemical property. The employment of flexible molecular descriptors based on the Morgan extended connectivities of zero- and first-order definitions achieve satisfactory predictions for both the training set and an external test set composed of 7 chemical systems.