Helix formation in linear achiral dendronized polymers. A computer simulation study

TL;DR

This study uses computer simulations to explore how linear achiral dendronized polymers can spontaneously form helical structures, revealing conditions under which perfect helices emerge as stable configurations.

Contribution

It demonstrates that dendritic generation influences helix formation, with perfect helices observed at higher generations in a coarse-grained simulation model.

Findings

Helical structures form with defects at lower generations.

Clear helical arrangements appear at dendritic generation g=4.

Perfect helices are stable at generation g=5.

Abstract

We present a molecular simulation study of the structure of linear dendronized polymers. We use excluded volume interactions in the context of a generic coarse-grained molecular model whose geometrical parameters are tuned to represent a poly(para-phenylene) backbone with benzyl ether, Frechet type dendrons. We apply Monte Carlo sampling in order to investigate the formation of packing-induced chiral structures along the polymer backbone of these chemically non-chiral systems. We find that helical structures can be formed, usually with defects consisting of domains with reversed helical handedness. Clear signs of helical arrangements of the dendrons begin to appear for dendritic generation g=4, while for g=5 these arrangements dominate and perfect helices can even be observed as equilibrium structures obtained from certain types of starting configurations.