Valence XPS, IR, and Solution ¹³C NMR Spectral Analysis of Representative Polymers by Quantum Chemical Calculations

Abstract

Valence XPS, IR, and solution ¹³C NMR spectra of representative polymers (PE, PS, PMMA, PVC) have been analyzed using the model oligomers from B3LYP/6-31+G(d, p) basis calculations in GAUSSIAN 09. We simulated valence XPS of the polymers by the negative of orbital energies of the ground electronic state at the geometry optimization of the model oligomers. Simulated IR spectra, and solution ¹³C NMR chemical shifts 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 some polymers from the good accordance of simulated VXPS, IR spectra, and solution ¹³C NMR shifts of polymer models molecules with the experimental ones of the polymers.