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

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 B3LYP/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.

► We intend to predict electron spectra of polymers from quantum chemical calculation using the polymer oligomer models.
► Valence XPS, IR, and C13 NMR spectra of representative polymers are obtained from B3LYP/6-31+G(d,p) basis calculations in GAUSSIAN 09.
► It enabled us to confirm that the simulated VXPS spectra of the polymer models from the negative of orbital energies at B3LYP/6-31+G(d,p) level correspond well to the simulation results from calculations with the SAOP method in ADF software.
► We clarify 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.