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dc.contributor.author
Féraud, Géraldine
dc.contributor.author
Dedonder Lardeux, Claude
dc.contributor.author
Jouvet, Christophe
dc.contributor.author
Marceca, Ernesto José
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dc.date.available
2018-09-10T19:34:51Z
dc.date.issued
2016-06
dc.identifier.citation
Féraud, Géraldine; Dedonder Lardeux, Claude; Jouvet, Christophe; Marceca, Ernesto José; Photodissociation UV-Vis spectra of cold protonated azobenzene and 4-(dimethylamino)azobenzene and their benzenediazonium cation fragment; American Chemical Society; Journal of Physical Chemistry A; 120; 22; 6-2016; 3897-3905
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/58966
dc.description.abstract
Gas phase photodissociation electronic spectra of protonated azobenzene (ABH+) and 4-(dimethylamino)azobenzene (dmaABH+) were measured in a cryogenically cooled ion trap at temperatures of a few tens of Kelvin. Experimental results were complemented with electronic structure calculations in the ground state at the MP2/cc-pVDZ level of theory, and in the low lying excited states using the RI-CC2 method. Calculated energies revealed that only the trans isomers of the azonium molecular ions (protonation site on the azo group) will likely exist in the trap at the temperatures achieved in the experiment. The first transition of trans-ABH+ is π∗ ← π, and the absorption band in the spectrum appears strongly red-shifted from that of the neutral molecule. The calculations showed that upon excitation the quasi-planar ground state (S0) transforms into a chairlike excited state (S1) by twisting the CNNC dihedral angle about 96°. A 41 cm-1 active vibrational progression found in the ABH+ spectrum may be associated with the twisting of the azo bond. Conversely, the electronic spectrum of dmaABH+ exhibits a steep and unstructured S1 ← S0 absorption corresponding to a less distorted S1 state. The next two quasi-degenerate bands in the ABH+ spectrum evidence sharper onsets and a charge transfer character. Using a second fragmentation laser and an additional He cooling pulse in the trap, it was possible to measure the UV spectrum of cold benzenediazonium fragments.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Spectroscopy
dc.subject
Protonated Aromatic Molecules
dc.subject
Azobenzene
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Photodissociation UV-Vis spectra of cold protonated azobenzene and 4-(dimethylamino)azobenzene and their benzenediazonium cation fragment
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-04T19:05:35Z
dc.journal.volume
120
dc.journal.number
22
dc.journal.pagination
3897-3905
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
Fil: Féraud, Géraldine. Centre National de la Recherche Scientifique; Francia. Aix-Marseille Universite; Francia
dc.description.fil
Fil: Dedonder Lardeux, Claude. Centre National de la Recherche Scientifique; Francia. Aix-Marseille Universite; Francia
dc.description.fil
Fil: Jouvet, Christophe. Centre National de la Recherche Scientifique; Francia. Aix-Marseille Universite; Francia
dc.description.fil
Fil: Marceca, Ernesto José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.journal.title
Journal of Physical Chemistry A
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/acs.jpca.6b03505
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.6b03505
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