Theoretical investigation on the conformation of ethylene-norbornene copolymer chains


Yilmaz S. S.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, vol.46, no.6, pp.923-928, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 46 Issue: 6
  • Publication Date: 2007
  • Title of Journal : INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Page Numbers: pp.923-928

Abstract

The conformational analysis of ethylene-norbornene chains (E-N) has been carried out using AM1, MM2, AMBER and OPLS methods taking into consideration the possibility of binding the ethylene monomers to norbornene monomers 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 has been determined that the lowest strain energy has also NEEN and NNEE tetrads. NEEN copolymer has the lowest strain energy according to the molecular mechanics methods. Using the molecular mechanics and semiempirical AM1 methods, 1-2-3-4 internal rotation angle (dihedral) (phi) for all E-N copolymers have been calculated.