Abstract:
:The conformational analysis of polynorbornene (PNB) chains was investigated with the AM1, MM2, AMBER and OPLS methods taking into consideration the possibility of binding of norbornene monomers to each other at various positions, i.e. exo-exo, exo-endo, endo-endo. The chain that is formed by connecting exo-endo positions of the monomers has lower torsional barrier energy than those formed with bonds at other positions and has more flexibility. It is determined that the thredisyndiotactic chain formed by exo-endo addition adopts a helix structure and has a coil shape. The disyndiotactic chain formed by connecting norbornene monomers in mixed type has a linear structure. It is found that the repeat unit conformations of thredisyndiotactic and disyndiotactic chains of PNB are TGTG- and (TGTG-)2, respectively.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Yilmaz SS,Abbasoğlu R,Hazer Bdoi
10.1007/s00894-003-0139-8subject
Has Abstractpub_date
2003-08-01 00:00:00pages
230-4issue
4eissn
1610-2940issn
0948-5023journal_volume
9pub_type
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