A molecular mechanics and semiempirical molecular orbital study on the conformation of polynorbornene chains

Yilmaz S., Abbasoglu R., HAZER B.

JOURNAL OF MOLECULAR MODELING, vol.9, no.4, pp.230-234, 2003 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 9 Issue: 4
  • Publication Date: 2003
  • Doi Number: 10.1007/s00894-003-0139-8
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.230-234
  • Keywords: PNB, semiempirical and molecular mechanics methods conformational analysis, ADDITION POLYMERIZATION, FORCE-FIELD, NORBORNENE, CATALYSTS, ALKENES
  • Karadeniz Technical University Affiliated: Yes


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.