Abstract
Quantitative structure-property relationship (QSPR) models are developed to predict monomer reactivity ratios (log r12) in radical copolymerization with monomers M1 (styrene, methyl methacrylate and acrylonitrile) and M2 (vinyl monomers). The quantum chemical descriptors are calculated by the density functional theory (DFT) at B3LYP level of theory with 6-31G(d) basis set. Stepwise multiple linear regression analysis and artificial neural network (ANN) were used to generate Model S (monomer 1: styrene), Model MM (monomer 1: methyl methacrylate) and Model A (monomer 1: acrylonitrile). Simulation results show that the predicted log r12 values are in good agreement with the experimental data, with the test sets possessing correlation coefficients of 0.972 for Model S, 0.933 for Model MM and 0.946 for Model A.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Collection of Czechoslovak Chemical Communications
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
