Crystalline isotactic trans-1,4-poly(penta-1,3-diene): a new approach to conformational and packing energy evaluation

Conformational and packing energy of crystalline isotactic trans-1,4-poly(1,3-pentadiene) has been analyzed with a computational procedure where both intra- and intermolecular interactions are simultaneously taken into account within each minimization cycle. This methodological improvement affords r...

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Bibliographic Details
Published inMacromolecules Vol. 22; no. 5; pp. 2359 - 2363
Main Authors Ferro, D. R, Bruckner, S
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 01.05.1989
Subjects
Applied sciences
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Properties and characterization
Intermolecular interaction
Diene polymer
Crystalline polymer
Computer program
Isotactic polymer
Minimization
Conformational energy map
Intramolecular interaction
Crystalline structure
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Summary:Conformational and packing energy of crystalline isotactic trans-1,4-poly(1,3-pentadiene) has been analyzed with a computational procedure where both intra- and intermolecular interactions are simultaneously taken into account within each minimization cycle. This methodological improvement affords results in substantial agreement with the model directly refined on the powder X-ray diffraction profile. The discriminating power of the observed profile toward different theoretical models of the polymer crystal structure is also investigated. 10 ref.--AA
Bibliography:istex:835384874E56FB5BD2DA91F36982E92A21F5AD71
ark:/67375/TPS-R1B14F8N-S
ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0024-9297
1520-5835
DOI:10.1021/ma00195a061