Conformation dependence of electronic structures of poly(ethylene oxide).
The electronic structure of pure poly(ethylene oxide) (PEO) for four different polymeric chain conformations has been studied by Hartree-Fock (HF) and density functional theory (DFT) through the analysis of their valence band photoelectron spectroscopy (VB-PES), X-ray emission spectroscopy (XES), and resonant inelastic X-ray scattering (RIXS). It is shown that the valence band of PEO presents specific conformation dependence, which can be used as a fingerprint of the polymeric structures. The calculated spectra have been compared with experimental results for PEO powder.
Brena
B
B
Theoretical Chemistry, Royal Institute of Technology, SE-10691, Stockholm, Sweden.
Zhuang
G V
GV
Augustsson
A
A
Liu
G
G
Nordgren
J
J
Guo
J-H
JH
Ross
P N
PN
Luo
Y
Y
D004563:Electrochemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D011092:Polyethylene Glycols / Q000737:chemistry*
D011092:Polyethylene Glycols