Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
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| Format: | Artículo científico |
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Universidad Nacional de Colombia
2018
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| _version_ | 1876431225843875840 |
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| author | Eduardo Espinosa Fuentes |
| author_facet | Eduardo Espinosa Fuentes |
| contents | Verification of the vibrational theoretical assignment of the DADP using isotopic labelling Eduardo Espinosa Fuentes Edgardo Meza Fuentes Fredy Colpas Castillo John R. Castro Suarez Gilberto Chiquillo Correa Malka Mora Ingeniería isotopomer molecular vibration Diacetone diperoxide Raman and infrared spectroscopy This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations. 2018 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49657889007 https://www.redalyc.org/journal/496/49657889007/ https://www.redalyc.org/journal/496/49657889007/html/ https://www.redalyc.org/journal/496/49657889007/49657889007.epub https://www.redalyc.org/journal/496/49657889007/movil 10.15446/dyna.v85n205.60221 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.205 Vol.85 |
| format | Artículo científico |
| id | redalyc_49657889007 |
| institution | Redalyc |
| language | en |
| publishDate | 2018 |
| publisher | Universidad Nacional de Colombia |
| spellingShingle | Verification of the vibrational theoretical assignment of the DADP using isotopic labelling Eduardo Espinosa Fuentes Ingeniería isotopomer molecular vibration Diacetone diperoxide Raman and infrared spectroscopy Verification of the vibrational theoretical assignment of the DADP using isotopic labelling Eduardo Espinosa Fuentes Edgardo Meza Fuentes Fredy Colpas Castillo John R. Castro Suarez Gilberto Chiquillo Correa Malka Mora Ingeniería isotopomer molecular vibration Diacetone diperoxide Raman and infrared spectroscopy This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations. 2018 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49657889007 https://www.redalyc.org/journal/496/49657889007/ https://www.redalyc.org/journal/496/49657889007/html/ https://www.redalyc.org/journal/496/49657889007/49657889007.epub https://www.redalyc.org/journal/496/49657889007/movil 10.15446/dyna.v85n205.60221 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.205 Vol.85 |
| title | Verification of the vibrational theoretical assignment of the DADP using isotopic labelling |
| topic | Ingeniería isotopomer molecular vibration Diacetone diperoxide Raman and infrared spectroscopy |
| url | https://www.redalyc.org/articulo.oa?id=49657889007 https://www.redalyc.org/journal/496/49657889007/ https://www.redalyc.org/journal/496/49657889007/html/ https://www.redalyc.org/journal/496/49657889007/49657889007.epub https://www.redalyc.org/journal/496/49657889007/movil |