화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.539, 247-251, 2011
Rotational Effect on the One-Dimensional -Conjugated Polymer
We have investigated the modulation of the physical and electronic properties including their band structure of poly(1,4-phenylene diethynylene-co-9,10-anthracenylene) by the co-axial rotation of -conjugated polymer chain in the periodic boundary condition framework. The estimated rotational barrier was calculated to 2.38kcal/mol per cell, suggesting that the aromatic rings of phenylene and anthracenylene were freely rotating each other at the room temperature. On the other hand, bandgap dramatically changes 2.0-3.0eV by the rotation of aromatic rings. This result suggests that the electronic properties of this polymer should be influenced by rotational effect at the ambient condition.