Valence XPS, IR, and C13 NMR spectral analysis of 6 polymers by quantum chemical calculations

被引：8

作者：

Endo, Kazunaka ^{[1
]}

Ida, Tomonori ^{[2
]}

Shimada, Shingo ^{[2
]}

Ortiz, Joseph Vincent ^{[3
]}

Deguchi, Kenzo ^{[4
]}

Shimizu, Tadashi ^{[4
]}

Yamada, Kazuhiko ^{[5
]}

机构：

[1] Tokyo Univ Sci, Ctr Colloid & Interface Sci, Shinjuku Ku, Tokyo 1628601, Japan

[2] Kanazawa Univ, Grad Sch Nat Sci & Technol, Lab Theoret Chem, Kanazawa, Ishikawa 9201192, Japan

[3] Auburn Univ, Dept Chem & Biochem, Auburn, AL 36849 USA

[4] Natl Inst Mat Sci, Tsukuba, Ibaraki 305003, Japan

[5] Tokyo Inst Technol, Dept Chem & Mat Sci, Meguro 1528552, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1027卷

关键词：

VXPS; C13-solid HR-NMR; IR; Polymers; X-RAY PHOTOELECTRON; DENSITY-FUNCTIONAL THEORY; C1S SPECTRA; STATE; APPROXIMATION; SIMULATION; ENERGIES; ESCA;

D O I：

10.1016/j.molstruc.2012.05.051

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Valence XPS (VXPS), IR, and C13 NMR spectra of 6 polymers (PE, PS, PMMA, PET, Nylon6, PVC) have been analyzed using the model oligomers from B3LYP/6-31+G(d,p) basis calculations in GAUSSIAN 09. We simulated VXPS of the polymers by the negative of the orbital energies of the ground electronic state at the geometry-optimization of the model oligomers. The simulated VXPS spectra by B3LY13/6-31+G(d,p) basis level were compared with simulated spectra by calculations of SAOP method of ADF program. Simulated IR, and C13 NMR spectra of polymers were obtained from the other SCF calculations of B3LYP/6-31+G(d,p) basis using atomic coordinates of the model molecules at the geometry optimization, in order to gain the vibrational frequencies and nuclear magnetic shielding tensors, respectively. We have clarified the electronic states of the polymers from the good accordance of simulated VXPS, IR, and C13 NMR spectra of polymer models molecules with the experimental ones of the polymers. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：20 / 30

页数：11

共 37 条

[11] Analysis of C1s spectra of N-, O-, and X-containing polymers in X-ray photoelectron spectroscopy by ab initio molecular orbital calculations using model molecules [J].