Conformational dependence of Raman frequencies and intensities in alkanes and polyethylene |
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| Institution: | 1. Institute of Applied Physical Chemistry (IPC), Research Center Jülich, D-52425 Jülich, Germany;2. DSM Research, P.O. Box 18, 6160 MD Geleen, The Netherlands;1. Pulmonary Service, Polytechnic and University La Fe Hospital, Valencia, Spain;2. Pulmonary Division, Heart Institute (InCor) Hospital das Clinicas da Faculdade de São Paulo, São Paulo, SP, Brazil;3. Pneumology Service Hospital del Tórax, Dr A. Centrángolo, Buenos Aires, Argentina;4. Pneumology Service, Universidade Estadual de Campinas UNICAMP, São Paulo, SP, Brazil;5. Pneumology Service, Hospital Octávio de Freitas, Recife, PE, Brazil;6. Pneumology Service, Hospital de Messejana, Fortaleza, CE, Brazil;7. Pneumology Service, Instituto Nacional del Tórax, Santiago de Chile, Chile;8. Pneumology Service, Hosp. La Princesa, Madrid, Spain;9. Pneumology Service, Hosp. Ramón y Cajal, Madrid, Spain;10. Pneumology Unit, Hospital Platón, Barcelona, Spain;11. Pneumology Service, Hosp. La Paz-IS Carlos III, Madrid, Spain;12. Pneumology Service, Instituto de Investigación Biomédica de Málaga (IBIMA), Hospital Regional Universitario de Málaga/Universidad de Málaga, Spain;1. Department of Chemistry, Howard University, Washington, DC 20059, United States;2. Department of Biology, Chemistry, and Environmental Sciences, Inter American University, Bayamón, P.R. 00957, Puerto Rico;3. Electronic Technology, Naval Research Laboratory, Washington, DC 20375, United States |
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| Abstract: | Raman vibrational frequencies and intensities of octane, dodecane and hexadecane conformers have been calculated using quantum mechanical ab initio methods. The results agree with various trends observed in the experimental spectra of alkanes, as well as several observations from the experimental Raman spectra of polyethylenes. The present data suggest that ab initio calculated Raman data on alkanes provide valuable information regarding the interpretation of polymer Raman spectra, in particular concerning issues where interpretation based on experimental verification is not possible. |
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