Quantitative Structure-activity Relationship Models of Monomer Reactivity

【摘要】 The reactivity parameters, Q and e, in the Q-e scheme reflect the reactivities of a monomer(or a radical) in free-radical copolymerizations. By applying multiple linear regression(MLR) analysis, the optimal quantitative structure-activity relationship(QSAR) model for the reactivity parameter ln Q was developed based on five descriptors(NAF, NOF, EαLUMO, EβHOMO, and EβLUMO) and 69 monomers with the root mean square(rms) error of 0.61. The optimal MLR model of the parameter e obtained from five descriptors(TOcl, NpN, NSO, EαHOMO and DH) and 68 monomers produced rms error of 0.42. Compared with previous models, the two optimal MLR models in this paper show satisfactory statistical characteristics. The feasibility of combining 2 D descriptors obtained from the monomers and 3 D descriptors calculated from the radical structures(formed from monomers + H·) to predict parameters Q and e has been demonstrated.更多还原

【Abstract】 The reactivity parameters, Q and e, in the Q-e scheme reflect the reactivities of a monomer(or a radical) in free-radical copolymerizations. By applying multiple linear regression(MLR) analysis, the optimal quantitative structure-activity relationship(QSAR) model for the reactivity parameter ln Q was developed based on five descriptors(NAF, NOF, EαLUMO, EβHOMO, and EβLUMO) and 69 monomers with the root mean square(rms) error of 0.61. The optimal MLR model of the parameter e obtained from five descriptors(TOcl, NpN, NSO, EαHOMO and DH) and 68 monomers produced rms error of 0.42. Compared with previous models, the two optimal MLR models in this paper show satisfactory statistical characteristics. The feasibility of combining 2 D descriptors obtained from the monomers and 3 D descriptors calculated from the radical structures(formed from monomers + H·) to predict parameters Q and e has been demonstrated.更多还原