Electronic spectra of the protonated indole chromophore in the gas phase

The electronic spectroscopy of cold protonated indole was investigated experimentally and theoretically. Two isomers were observed by experiment: The first isomer corresponds to the lowest-energy isomer in the calculations, absorbing at ∼350 nm and protonated on the C3 atom of the pyrrole ring. Acco...

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Autores principales:	Alata, I., Bert, J., Broquier, M., Dedonder, C., Feraud, G., Grégoire, G., Soorkia, S., Marceca, E., Jouvet, C.
Formato:	JOUR
Materias:	A transitions Electronic spectroscopy Electronic spectrum Lowest-energy isomers Nitrogen atom Stable isomers Transition energy Visible region Aromatic compounds Atoms Calculations Carbon Chromophores Polycyclic aromatic hydrocarbons Protonation Isomers indole derivative proton article chemistry gas quantum theory ultraviolet spectrophotometry Gases Indoles Protons Quantum Theory Spectrophotometry, Ultraviolet
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10895639_v117_n21_p4420_Alata
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_10895639_v117_n21_p4420_Alata
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spelling	todo:paper_10895639_v117_n21_p4420_Alata2023-10-03T16:04:46Z Electronic spectra of the protonated indole chromophore in the gas phase Alata, I. Bert, J. Broquier, M. Dedonder, C. Feraud, G. Grégoire, G. Soorkia, S. Marceca, E. Jouvet, C. A transitions Electronic spectroscopy Electronic spectrum Lowest-energy isomers Nitrogen atom Stable isomers Transition energy Visible region Aromatic compounds Atoms Calculations Carbon Chromophores Polycyclic aromatic hydrocarbons Protonation Isomers indole derivative proton article chemistry gas quantum theory ultraviolet spectrophotometry Gases Indoles Protons Quantum Theory Spectrophotometry, Ultraviolet The electronic spectroscopy of cold protonated indole was investigated experimentally and theoretically. Two isomers were observed by experiment: The first isomer corresponds to the lowest-energy isomer in the calculations, absorbing at ∼350 nm and protonated on the C3 atom of the pyrrole ring. According to our calculations, the absorptions of the other isomers protonated on carbon atoms (C2, C4, C5, C 6, and C7) are in the visible region. Indeed, the absorption of the second observed isomer starts at 488 nm and was assigned to protonation on the C2 carbon of the pyrrole ring. Because good agreement was obtained between the calculated and experimental transitions for the observed isomers, reasonable ab initio transition energies can also be expected for the higher-energy isomers protonated on other carbon atoms, which should also absorb in the visible region. Protonation on the nitrogen atom leads to a transition that is blue-shifted with respect to that of the most stable isomer. © 2013 American Chemical Society. Fil:Marceca, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v117_n21_p4420_Alata
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	A transitions Electronic spectroscopy Electronic spectrum Lowest-energy isomers Nitrogen atom Stable isomers Transition energy Visible region Aromatic compounds Atoms Calculations Carbon Chromophores Polycyclic aromatic hydrocarbons Protonation Isomers indole derivative proton article chemistry gas quantum theory ultraviolet spectrophotometry Gases Indoles Protons Quantum Theory Spectrophotometry, Ultraviolet
spellingShingle	A transitions Electronic spectroscopy Electronic spectrum Lowest-energy isomers Nitrogen atom Stable isomers Transition energy Visible region Aromatic compounds Atoms Calculations Carbon Chromophores Polycyclic aromatic hydrocarbons Protonation Isomers indole derivative proton article chemistry gas quantum theory ultraviolet spectrophotometry Gases Indoles Protons Quantum Theory Spectrophotometry, Ultraviolet Alata, I. Bert, J. Broquier, M. Dedonder, C. Feraud, G. Grégoire, G. Soorkia, S. Marceca, E. Jouvet, C. Electronic spectra of the protonated indole chromophore in the gas phase
topic_facet	A transitions Electronic spectroscopy Electronic spectrum Lowest-energy isomers Nitrogen atom Stable isomers Transition energy Visible region Aromatic compounds Atoms Calculations Carbon Chromophores Polycyclic aromatic hydrocarbons Protonation Isomers indole derivative proton article chemistry gas quantum theory ultraviolet spectrophotometry Gases Indoles Protons Quantum Theory Spectrophotometry, Ultraviolet
description	The electronic spectroscopy of cold protonated indole was investigated experimentally and theoretically. Two isomers were observed by experiment: The first isomer corresponds to the lowest-energy isomer in the calculations, absorbing at ∼350 nm and protonated on the C3 atom of the pyrrole ring. According to our calculations, the absorptions of the other isomers protonated on carbon atoms (C2, C4, C5, C 6, and C7) are in the visible region. Indeed, the absorption of the second observed isomer starts at 488 nm and was assigned to protonation on the C2 carbon of the pyrrole ring. Because good agreement was obtained between the calculated and experimental transitions for the observed isomers, reasonable ab initio transition energies can also be expected for the higher-energy isomers protonated on other carbon atoms, which should also absorb in the visible region. Protonation on the nitrogen atom leads to a transition that is blue-shifted with respect to that of the most stable isomer. © 2013 American Chemical Society.
format	JOUR
author	Alata, I. Bert, J. Broquier, M. Dedonder, C. Feraud, G. Grégoire, G. Soorkia, S. Marceca, E. Jouvet, C.
author_facet	Alata, I. Bert, J. Broquier, M. Dedonder, C. Feraud, G. Grégoire, G. Soorkia, S. Marceca, E. Jouvet, C.
author_sort	Alata, I.
title	Electronic spectra of the protonated indole chromophore in the gas phase
title_short	Electronic spectra of the protonated indole chromophore in the gas phase
title_full	Electronic spectra of the protonated indole chromophore in the gas phase
title_fullStr	Electronic spectra of the protonated indole chromophore in the gas phase
title_full_unstemmed	Electronic spectra of the protonated indole chromophore in the gas phase
title_sort	electronic spectra of the protonated indole chromophore in the gas phase
url	http://hdl.handle.net/20.500.12110/paper_10895639_v117_n21_p4420_Alata
work_keys_str_mv	AT alatai electronicspectraoftheprotonatedindolechromophoreinthegasphase AT bertj electronicspectraoftheprotonatedindolechromophoreinthegasphase AT broquierm electronicspectraoftheprotonatedindolechromophoreinthegasphase AT dedonderc electronicspectraoftheprotonatedindolechromophoreinthegasphase AT feraudg electronicspectraoftheprotonatedindolechromophoreinthegasphase AT gregoireg electronicspectraoftheprotonatedindolechromophoreinthegasphase AT soorkias electronicspectraoftheprotonatedindolechromophoreinthegasphase AT marcecae electronicspectraoftheprotonatedindolechromophoreinthegasphase AT jouvetc electronicspectraoftheprotonatedindolechromophoreinthegasphase
_version_	1782026411494604800

Electronic spectra of the protonated indole chromophore in the gas phase

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