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Proceedings Paper

Theoretical calculations of silylation reaction of photoresists
Author(s): Nobuyuki N. Matsuzawa; Shigeyasu Mori; Taku Morisawa; Yuko Kaimoto; Masayuki Endo; Takeshi Ohfuji; Koichi Kuhara; Masaru Sasago
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Paper Abstract

Molecular orbital calculations to predict the activation energy of silylation are performed. The activation energy for polyvinylphenol is predicted to be 19.6 kcal/mol at the MP-2 (the second-order Moller-Plesset perturbation theory) level, and this value is in good agreement with an experimental value of 19.4 kcal/mol. Theoretical values calculated from the Hartree-Fock and nonlocal density functional theories are found to be larger than the experimental value by about 15 kcal/mol and 5 kcal/mol, respectively. Thus, the MP-2 level of calculation is required for a quantitative prediction of the activation energy of silylation. Comparison between the theoretical and experimental values further showed that the rate-determining step of the silylation is the diffusion when pure polyvinylphenol is silylated, whereas it is the reaction when additives are mixed to polyvinylphenol. This result shows that the theoretical calculations become a tool for clarifying the kinetics of silylation, and can be used for designing new materials. The activation energy of silylation for carboxylic acid and alcohol is also predicted, and experiments to silylate polyvinylalcohol are performed. It is shown that the alcohol unit can be silylated with a higher activation energy than that for polyvinylphenol, whereas for carboxylic acid, significant desilylation may occur after the silylation.

Paper Details

Date Published: 29 June 1998
PDF: 10 pages
Proc. SPIE 3333, Advances in Resist Technology and Processing XV, (29 June 1998); doi: 10.1117/12.312361
Show Author Affiliations
Nobuyuki N. Matsuzawa, Association of Super-Advanced Electronics Technologies (Japan)
Shigeyasu Mori, Association of Super-Advanced Electronics Technologies (Japan)
Taku Morisawa, Association of Super-Advanced Electronics Technologies (Japan)
Yuko Kaimoto, Association of Super-Advanced Electronics Technologies (Japan)
Masayuki Endo, Association of Super-Advanced Electronics Technologies (Japan)
Takeshi Ohfuji, Association of Super-Advanced Electronics Technologies (Japan)
Koichi Kuhara, Association of Super-Advanced Electronics Technologies (Japan)
Masaru Sasago, Association of Super-Advanced Electronics Technologies (Japan)


Published in SPIE Proceedings Vol. 3333:
Advances in Resist Technology and Processing XV
Will Conley, Editor(s)

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