Full metadata record

DC FieldValueLanguage
dc.contributor.author이명원ko
dc.contributor.authorSoroush, Masoud[Soroush, Masoud]ko
dc.contributor.authorSrinivasan, Sriraj[Srinivasan, Sriraj]ko
dc.contributor.authorGrady, Michael C.[Grady, Michael C.]ko
dc.contributor.authorRappe, Andrew M.[Rappe, Andrew M.]ko
dc.date.accessioned2015-12-17T01:34:40Z-
dc.date.available2015-12-17T01:34:40Z-
dc.date.created2015-11-13-
dc.date.issued201102-
dc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY A, v.115, no.6, pp.1125 - 1132-
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/YU.REPOSITORY/25662-
dc.identifier.urihttp://dx.doi.org/10.1021/jp107704h-
dc.description.abstractThis paper presents computational evidence for the occurrence of diradical mechanism of self-initiation in thermal polymerization of methyl methacrylate. Two self-initiation mechanisms of interest were explored with first-principles density functional theory calculations. Singlet and triplet potential energy surfaces were constructed. The formation of two Die Is Alder adducts, cis- and trans-dimethyl 1,2-dimethylcyclobutane-1,2-dicarboxylate and dimethyl 2-methyl-5-methylidene-hexanedioate, on the singlet surface was identified. Transition states were calculated using B3LYP/6-31G* and assessed using MP2/6-31G*. The calculated energy barriers and rate constants with different levels of theory were found to show good agreement to corresponding data obtained from laboratory experiments. The presence of a diradical intermediate on the triplet surface was identified. When MCSCF/6-31G* was used, the spin orbit coupling constant for the singlet to triplet crossover was calculated to be 2.5 cm(-1). The mechanism of monoradical generation via a hydrogen abstraction by both triplet and singlet diradicals from a third monomer was identified to be the most likely mechanism of initiation in spontaneous polymerization of methyl methacrylate.-
dc.language영어-
dc.publisherAMER CHEMICAL SOC-
dc.subjectN-BUTYL ACRYLATE-
dc.subjectSPONTANEOUS THERMAL POLYMERIZATION-
dc.subjectFREE-RADICAL POLYMERIZATION-
dc.subjectMOLECULAR-ENERGIES-
dc.subjectUNSATURATED DIMER-
dc.subjectAB-INITIO-
dc.subjectSTYRENE-
dc.subjectMECHANISM-
dc.subjectPROPAGATION-
dc.subjectDENSITY-
dc.titleComputational Evidence for Self-Initiation in Spontaneous High-Temperature Polymerization of Methyl Methacrylate-
dc.typeArticle-
dc.identifier.wosid000287066000021-
dc.identifier.scopusid2-s2.0-79951523912-
Appears in Collections:
기초교육대학 > 교양학부 > Articles
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE