Density of vibrational states in trans-polyene: comparison with the infrared,Raman and neutron spectra of trans-polyacetylene |
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| Affiliation: | 1. Nove de Julho University, São Paulo, SP, Brazil;2. Federal Univeristy of São Paulo, Cardiology Division, São Paulo, SP, Brazil;3. Brasil University, Post-graduation Program in Bioengineering and in Biomedical Engineering, São Paulo, SP, Brazil;4. Federal University of São Paulo, Post-graduation Program in Sciences of Human Moviment and Rehabilitation, Santos, SP, Brazil;5. Brazilian Institute of Teaching and Research in Pulmonary and Exercise Immunology (IBEPIPE), São José dos Campos, SP, Brazil;6. Anhembi Morumbi University, School of Medicine, São José dos Campos, SP, Brazil;7. Univeristy of São Paulo, Heart Institute, São Paulo, SP, Brazil;1. Laboratory of Thermodynamics, TU Dortmund University, Emil-Figge-Str. 70, 44227 Dortmund, Germany;2. Physical Chemistry I, TU Dortmund University, Otto-Hahn-Str. 4a, 44227 Dortmund, Germany |
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| Abstract: | The density of states has been calculated for the in-plane and out-of-plane vibrations in the infinite trans polyene chains. Comparison of the density of states spectra with the IR and Raman spectra of trans-polyacetylenes, (CH)x, (13CH)x and (CD)x, shows that most of the weak bands as well as the strong bands arise from the trans polyene segments in the polymer films. The IR bands newly assigned to the trans segments include the 740 cm−1 band, which was previously assigned to remnant cis CC bonds. The IR spectra of (13CH)x and (CD)x clearly indicate that the amount of remnant cis bonds in thermally isomerized trans films is much smaller than that proposed previously. The hydrogen-amplitude-weighted density of states calculated for the infinite polyene chain also shows satisfactory agreement with a neutron inelastic scattering spectrum of trans-(CH)x. |
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