title: Development of quantitative structure property relationships for poly(arylene ether)s.
abstract: The technique of quantitative structure-activity relationships (QSAR) is well accepted by the drug design community. The analogous technique of quantitative structure-property relationships (QSPR) has applications in the field of polymer chemistry. A variety of molecular modeling and molecular orbital techniques was used to find molecular descriptors that could be used to derive an empirical equation to describe the glass transition temperature of two related classes of poly(arylene ether)s. The derived equation was then used to predict the thermal characteristics of another polymer of the same type.
authors.affiliation: Department of Chemistry, University of Surrey, Guildford, U.K.
authors.forename: I
authors.initials: I
authors.lastname: Hamerton
authors.forename: B J
authors.initials: BJ
authors.lastname: Howlin
authors.forename: V
authors.initials: V
authors.lastname: Larwood
mesh_terms: D003196:Computer Graphics; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D010969:Plastics / Q000737:chemistry; D011108:Polymers / Q000737:chemistry* / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D010969:Plastics; D011108:Polymers