Molecular dynamics study of the stereostructure of 1,4-linked poly(cyclohexa-1,3-diene) obtained with ?-allylnickel-based catalysts

Autor:	Arimitsu Usuki, Takaaki Matsuoka, Shinobu Tanimura, Mitsuru Nakano
Rok vydání:	2001
Předmět:	Polymers and Plastics Diene Chemistry Methylaluminoxane Crystal structure Condensed Matter Physics Catalysis chemistry.chemical_compound Molecular dynamics Bromide Tacticity Polymer chemistry X-ray crystallography Materials Chemistry Physical chemistry Physical and Theoretical Chemistry
Zdroj:	Journal of Polymer Science Part B: Polymer Physics. 39:973-978
ISSN:	1099-0488 0887-6266
DOI:	10.1002/polb.1073
Popis:	Temperature-constant and pressure-constant molecular dynamics simulations of crystalline 1,4-linked poly(cyclohexa-1,3-diene) (CHD) were performed using the COMPASS force field. Powder X-ray diffraction spectra calculated from the simulated atomic coordinates were compared with the measured spectrum of the crystal of 1,4-linked poly(CHD), obtained using a bis(allylnickel bromide) (ANiBr)/methylaluminoxane (MAO) catalyst. As a result of the comparison, the geometrical isomerism of the 1,4-linked poly(CHD) obtained with the ANiBr/MAO catalyst was found to be cis syndiotactic. © 2001 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 39: 973–978, 2001
Databáze:	OpenAIRE
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