Molecular Mechanics Energy Calculations for the Double-Stranded Helices of Isotactic Poly(methyl methacrylate) Large Oligomers

Autor: Kusanagi, Hiroshi, Chatani, Yozo, Tadokoro, Hiroyuki
Zdroj: Polymer Journal; October 1996, Vol. 28 Issue: 10 p916-921, 6p
Abstrakt: For isotactic poly(methyl methacrylate), molecular mechanics energy calculations were carried out on several double-stranded helix oligomer models for analyzing the energetical stability of the polymer double-stranded helix determined by X-ray analysis. The calculation results indicate that the double-stranded-helix structures can exist as stable double-stranded helices by the favorable intertwined interactions of the van der Waals interactions for the large oligomers (n=10; n is the number of monomers in the oligomer). Moreover, the calculated double-stranded helix structure by the energy minimization method is in good agreement with the observed structure by X-ray analysis.
Databáze: Supplemental Index