聚环氧乙烷电子结构的构象依赖性

Conformation dependence of electronic structures of poly(ethylene oxide).

作者信息

Brena B, Zhuang G V, Augustsson A, Liu G, Nordgren J, Guo J-H, Ross P N, Luo Y

机构信息

Theoretical Chemistry, Royal Institute of Technology, SE-10691, Stockholm, Sweden.

出版信息

J Phys Chem B. 2005 Apr 28;109(16):7907-14. doi: 10.1021/jp045685u.

DOI:10.1021/jp045685u

PMID:16851922

Abstract

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.

摘要

通过对纯聚环氧乙烷（PEO）四种不同聚合物链构象的价带光电子能谱（VB-PES）、X射线发射光谱（XES）和共振非弹性X射线散射（RIXS）进行分析，利用哈特里-福克（HF）方法和密度泛函理论（DFT）研究了其电子结构。结果表明，PEO的价带呈现出特定的构象依赖性，可作为聚合物结构的指纹特征。已将计算得到的光谱与PEO粉末的实验结果进行了比较。