Journal article
Semiempirical study of low molecular weight polymers of 3-phenyl-1-ureidonitrile
Journal of molecular structure. Theochem, v 731(1)
2005
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 C
N bond.
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Details
- Title
- Semiempirical study of low molecular weight polymers of 3-phenyl-1-ureidonitrile
- Creators
- Ari Silver - Drexel UniversityHua Dong - Drexel UniversityZhengfei Sun - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Journal of molecular structure. Theochem, v 731(1)
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000232847400019
- Scopus ID
- 2-s2.0-26044472091
- Other Identifier
- 991019168690004721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Physical