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- W2051226846 abstract "Conformational searching and semiempirical (AM1) structure optimizations have been carried out on low degree polymers of 3-phenyl-1-ureidonitrile (PUN), a system of interest for its potential application in thin-film ultra-high-density data storage. The predicted structural properties and vibrational frequencies are in good agreement with experimental data. Most notably, a downshift in this C–N stretching frequency upon polymerization and the absence of a peak near 2200 cm−1 in both the experimental and theoretical IR spectra, support the proposal that PUN film polymerizes by opening of the CN bond." @default.
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- W2051226846 date "2005-10-01" @default.
- W2051226846 modified "2023-09-23" @default.
- W2051226846 title "Semiempirical study of low molecular weight polymers of 3-phenyl-1-ureidonitrile" @default.
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- W2051226846 doi "https://doi.org/10.1016/j.theochem.2005.06.022" @default.
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