XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Valence XPS and Raman Spectral analysis of chitosan film modified by Kr+ ion beam bombardments by quantum chemical calculations
K. Endo1, H. Shinomiya1, T. Ida2, S. Shimada2,K. Takahashi1, Y. Suzuki3, H. Yajima1
1Center for Colloid and Interface Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601 Japan,
2Laboratory of Theoretical Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192, Japan,
3Advanced Development and Supporting Center, RIKEN, 2-1 Hirosawa, Wako, Saitama, 351-0198, Japan
Valence X-ray photoelectron and Raman spectra of chitosan film modified by Kr+ ion beam bombardments were analyzed from quantum chemical calculations. Experimental Raman spectra of the Kr+ ion bombarded film were found-out to be due to four component contributions of chitosan (Chito), diamond-like carbon (DLC), graphite carbon (GC) and amorphous carbon (AC). By considering the four components contribution, we performed depth profile assignments of nm and μm orders for the chitosan film in valence XPS and Raman experiments, respectively from MO-DFT hybrid calculations in GAUSSIAN 09 using the model molecules of the four components. Carbonizations of the film by Kr+ irradiation were obtained as Chito: DLC: AC : GC = 2:1:0.5:0.375 in the μm order from Raman shift spectral analysis, while they were determined as Chito: DLC: AC : GC = 2:1:1:2 in the nm order from valence XPS analysis.

References
[1] K. Takahashi, R. Shizume, K. Uchida, H. Yajima, J. Biorheol, 21,64(2009).
[2] S. Danielache, M. Mizuno, S. Shimada, K. Endo, T. Ida, K. Takaoka, E.Z. Kurmaev, Polym. J. 37,21-29(2005).
[3] K. Tamura, K. Endo, Y. Takagi, K. Kato, D. Matsumoto, T. Ida, M. Mizuno, Y. Suzuki, K. Takahashi, K. Uchida, H. Yajima, J. Surf. Anal. 14, 344-347(2008).
[4] Gaussian 09, Revision B.01, http://www.gaussian.com.
Valence XPS, IR,and C13 NMR Spectral analysisof 6 polymers by quantum chemical calculations
Kazunaka Endo1, Tomonori Ida2, Shingo Shimada2
1Research Center for Colloid and Interface Science, Tokyo University of Science 1-3, Kagurazaka, Shinjuku-ku 162-8601, Japan,
2Laboratory of Theoretical Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192, Japan
Valence XPS, IR, and C13 NMR spectra of 6 polymers (PE, PS, PMMA, PET, Nylon6, PVC) have been analyzed by quantum chemical calculations using the polymer model oligomers from B3LYP/6-31G** basis calculations in GAUSSIAN 09. Simulated valence XPS, IR, and C13 NMR spectra of PS as an example are in good accordance with the experimental results.

References
[1] Gaussian 09, Revision B.01, http://www.gaussian.com.
[2] K. Endo, Y. Kaneda, H. Okada, D. P. Chong, P. Duffy, J. Phys. Chem.,100, 19455 (1996).
[3] Scott A.P., Radom L., J. Phys. Chem., 100, 16502 (1996).


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