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 lnQ 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 2D descriptors obtained from the monomers and 3D descriptors calculated from the radical structures(formed from monomers+H )to predict parameters Q and e has been demonstrated.
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.
作者
禹新良
易翔
杨辉琼
YU Xin-Liang;YI Xiang;YANG Hui-Qiong
基金
supported by the National Natural Science Foundation of China(No.21472040)
the Scientific Research Fund of Hunan Education Department(Nos.16A047 and 18A344)
the Open Project Program of Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration(Hunan Institute of Engineering)(2018KF11)
