Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules
The vibrationally resolved electronic spectra of isolated protonated polycyclic aromatic hydrocarbons (PAHs)-naphthalene, anthracene, and tetracene-have been recorded via neutral photofragment spectroscopy. The S 1←S0 transitions are all in the visible region and do not show a monotonic red shift as...
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2010
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00027863_v132_n49_p17483_Alata http://hdl.handle.net/20.500.12110/paper_00027863_v132_n49_p17483_Alata |
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paper:paper_00027863_v132_n49_p17483_Alata2023-06-08T14:22:49Z Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules Marceca, Ernesto Jose Calculations Charge transfer Excited states Hydrocarbons Molecules Naphthalene Protonation Ab initio calculations Charge transfer state Electronic absorption Electronic spectrum Hydrocarbon molecules Photofragments Polycyclic aromatic hydrocarbons (PAHS) Vibrationally resolved Polycyclic aromatic hydrocarbons anthracene naphthacene naphthalene polycyclic aromatic hydrocarbon unclassified drug ab initio calculation absorption spectroscopy analytic method article intermethod comparison molecular size molecule neutral photofragment spectroscopy proton transport vibration vibrational analysis The vibrationally resolved electronic spectra of isolated protonated polycyclic aromatic hydrocarbons (PAHs)-naphthalene, anthracene, and tetracene-have been recorded via neutral photofragment spectroscopy. The S 1←S0 transitions are all in the visible region and do not show a monotonic red shift as a function of the molecular size, as observed for the neutral analogues. Comparison with ab initio calculations indicates that this behavior is due to the nature of the excited state, which has a pronounced charge-transfer character for protonated linear PAHs with an even number of aromatic rings. © 2010 American Chemical Society. Fil:Marceca, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2010 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00027863_v132_n49_p17483_Alata http://hdl.handle.net/20.500.12110/paper_00027863_v132_n49_p17483_Alata |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Calculations Charge transfer Excited states Hydrocarbons Molecules Naphthalene Protonation Ab initio calculations Charge transfer state Electronic absorption Electronic spectrum Hydrocarbon molecules Photofragments Polycyclic aromatic hydrocarbons (PAHS) Vibrationally resolved Polycyclic aromatic hydrocarbons anthracene naphthacene naphthalene polycyclic aromatic hydrocarbon unclassified drug ab initio calculation absorption spectroscopy analytic method article intermethod comparison molecular size molecule neutral photofragment spectroscopy proton transport vibration vibrational analysis |
| spellingShingle |
Calculations Charge transfer Excited states Hydrocarbons Molecules Naphthalene Protonation Ab initio calculations Charge transfer state Electronic absorption Electronic spectrum Hydrocarbon molecules Photofragments Polycyclic aromatic hydrocarbons (PAHS) Vibrationally resolved Polycyclic aromatic hydrocarbons anthracene naphthacene naphthalene polycyclic aromatic hydrocarbon unclassified drug ab initio calculation absorption spectroscopy analytic method article intermethod comparison molecular size molecule neutral photofragment spectroscopy proton transport vibration vibrational analysis Marceca, Ernesto Jose Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules |
| topic_facet |
Calculations Charge transfer Excited states Hydrocarbons Molecules Naphthalene Protonation Ab initio calculations Charge transfer state Electronic absorption Electronic spectrum Hydrocarbon molecules Photofragments Polycyclic aromatic hydrocarbons (PAHS) Vibrationally resolved Polycyclic aromatic hydrocarbons anthracene naphthacene naphthalene polycyclic aromatic hydrocarbon unclassified drug ab initio calculation absorption spectroscopy analytic method article intermethod comparison molecular size molecule neutral photofragment spectroscopy proton transport vibration vibrational analysis |
| description |
The vibrationally resolved electronic spectra of isolated protonated polycyclic aromatic hydrocarbons (PAHs)-naphthalene, anthracene, and tetracene-have been recorded via neutral photofragment spectroscopy. The S 1←S0 transitions are all in the visible region and do not show a monotonic red shift as a function of the molecular size, as observed for the neutral analogues. Comparison with ab initio calculations indicates that this behavior is due to the nature of the excited state, which has a pronounced charge-transfer character for protonated linear PAHs with an even number of aromatic rings. © 2010 American Chemical Society. |
| author |
Marceca, Ernesto Jose |
| author_facet |
Marceca, Ernesto Jose |
| author_sort |
Marceca, Ernesto Jose |
| title |
Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules |
| title_short |
Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules |
| title_full |
Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules |
| title_fullStr |
Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules |
| title_full_unstemmed |
Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules |
| title_sort |
role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules |
| publishDate |
2010 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00027863_v132_n49_p17483_Alata http://hdl.handle.net/20.500.12110/paper_00027863_v132_n49_p17483_Alata |
| work_keys_str_mv |
AT marcecaernestojose roleofthechargetransferstateintheelectronicabsorptionofprotonatedhydrocarbonmolecules |
| _version_ |
1768544664436080640 |