Computational characterization of photoionization and fragmentation processes of aminobenzoic acids
Veteläinen, Onni (2025-06-30)
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https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi:oulu-202506305036
Kuvaus
Tiivistelmä
Ab initio quantum chemistry methods are used to characterize the electronic structure of aminobenzoic acid isomers and interpret their experimentally observed spectroscopic features. Aminobenzoic acids are composed of a benzene ring with amino and carboxylic functional groups. The relative stability and differences in fragmentation processes between the isomers are studied by sampling the potential energy surface. Excited states modeling is used to calculate vibrationally resolved photoelectron spectra and interpret features of the Auger electron spectrum. Experimental data was gathered using valence and core level photoelectron spectroscopy as well as electron-ion co incidence techniques at a synchrotron facility.
Original papers
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Abid, A. R., Veteläinen, O., Boudjemia, N., Pelimanni, E., Kivimäki, A., Alatalo, M., Huttula, M., Björneholm, O., & Patanen, M. (2023). Forming bonds while breaking old ones: Isomer-dependent formation of h3 o+ from aminobenzoic acid during x-ray-induced fragmentation. The Journal of Physical Chemistry A, 127(6), 1395–1401. https://doi.org/10.1021/acs.jpca.2c06869 https://doi.org/10.1021/acs.jpca.2c06869
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Veteläinen, O., Babayan, M., Rahman Abid, A., Kukk, E., Pihlava, L., Urpelainen, S., Huttula, M., Kivimäki, A., Alatalo, M., & Patanen, M. (2024). Valence photoelectron spectra of aminobenzoic acid molecules: A combined theoretical and experimental study. Journal of Physics B: Atomic, Molecular and Optical Physics, 57(22), 225101. https://doi.org/10.1088/1361-6455/ad83b0 https://doi.org/10.1088/1361-6455/ad83b0
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Veteläinen, O., Babayan, M., Pihlava, L., Abid, A. R., Kivimäki, A., Kukk, E., Walsh, N., Urpelainen, S., Björneholm, O., Huttula, M., Alatalo, M., Patanen, M., & Díaz-Tendero, S. (2025). Hydrogen migration reactions via low internal energy pathways in aminobenzoic acid dications. Physical Chemistry Chemical Physics, 27(18), 9884–9894. https://doi.org/10.1039/D5CP00415B https://doi.org/10.1039/d5cp00415b
Osajulkaisut
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Abid, A. R., Veteläinen, O., Boudjemia, N., Pelimanni, E., Kivimäki, A., Alatalo, M., Huttula, M., Björneholm, O., & Patanen, M. (2023). Forming bonds while breaking old ones: Isomer-dependent formation of h3 o+ from aminobenzoic acid during x-ray-induced fragmentation. The Journal of Physical Chemistry A, 127(6), 1395–1401. https://doi.org/10.1021/acs.jpca.2c06869 https://doi.org/10.1021/acs.jpca.2c06869
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Veteläinen, O., Babayan, M., Rahman Abid, A., Kukk, E., Pihlava, L., Urpelainen, S., Huttula, M., Kivimäki, A., Alatalo, M., & Patanen, M. (2024). Valence photoelectron spectra of aminobenzoic acid molecules: A combined theoretical and experimental study. Journal of Physics B: Atomic, Molecular and Optical Physics, 57(22), 225101. https://doi.org/10.1088/1361-6455/ad83b0 https://doi.org/10.1088/1361-6455/ad83b0
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Veteläinen, O., Babayan, M., Pihlava, L., Abid, A. R., Kivimäki, A., Kukk, E., Walsh, N., Urpelainen, S., Björneholm, O., Huttula, M., Alatalo, M., Patanen, M., & Díaz-Tendero, S. (2025). Hydrogen migration reactions via low internal energy pathways in aminobenzoic acid dications. Physical Chemistry Chemical Physics, 27(18), 9884–9894. https://doi.org/10.1039/D5CP00415B https://doi.org/10.1039/d5cp00415b
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