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UPS and DFT investigation of the electronic structure of gas-phase trimesic acid

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UPS and DFT investigation of the electronic structure of gas-phase trimesic acid. / Reisberg, L.; Pärna, R.; Kikas, A.; Kuusik, I.; Kisand, V.; Hirsimäki, M.; Valden, M.; Nõmmiste, E.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 213, 11.2016, p. 11-16.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Reisberg, L, Pärna, R, Kikas, A, Kuusik, I, Kisand, V, Hirsimäki, M, Valden, M & Nõmmiste, E 2016, 'UPS and DFT investigation of the electronic structure of gas-phase trimesic acid', Journal of Electron Spectroscopy and Related Phenomena, vol. 213, pp. 11-16. https://doi.org/10.1016/j.elspec.2016.10.004

APA

Reisberg, L., Pärna, R., Kikas, A., Kuusik, I., Kisand, V., Hirsimäki, M., ... Nõmmiste, E. (2016). UPS and DFT investigation of the electronic structure of gas-phase trimesic acid. Journal of Electron Spectroscopy and Related Phenomena, 213, 11-16. https://doi.org/10.1016/j.elspec.2016.10.004

Vancouver

Reisberg L, Pärna R, Kikas A, Kuusik I, Kisand V, Hirsimäki M et al. UPS and DFT investigation of the electronic structure of gas-phase trimesic acid. Journal of Electron Spectroscopy and Related Phenomena. 2016 Nov;213:11-16. https://doi.org/10.1016/j.elspec.2016.10.004

Author

Reisberg, L. ; Pärna, R. ; Kikas, A. ; Kuusik, I. ; Kisand, V. ; Hirsimäki, M. ; Valden, M. ; Nõmmiste, E. / UPS and DFT investigation of the electronic structure of gas-phase trimesic acid. In: Journal of Electron Spectroscopy and Related Phenomena. 2016 ; Vol. 213. pp. 11-16.

Bibtex - Download

@article{907994dadff047a59daca397ad3b4791,
title = "UPS and DFT investigation of the electronic structure of gas-phase trimesic acid",
abstract = "Benzene-1,3,5-tricarboxylic acid (trimesic acid, TMA) molecules in gas-phase have been investigated by using valence band photoemission. The photoelectron spectrum in the binding energy region from 9 to 22 eV is interpreted based on the density functional theory calculations. The electronic configuration that makes contribution to each transition is demonstrated. Furthermore, electronic structure of TMA is compared with benzene and benzoic acid (BA) in order to demonstrate changes in molecular orbital energies induced by addition of carboxyl groups to benzene ring.",
keywords = "trimesic acid, molecules, electronic structure, synchrotron radiation, MAX IV Laboratory, UPS, DFT, organic acids, gas-phase, spectroscopy, photoemission",
author = "L. Reisberg and R. P{\"a}rna and A. Kikas and I. Kuusik and V. Kisand and M. Hirsim{\"a}ki and M. Valden and E. N{\~o}mmiste",
year = "2016",
month = "11",
doi = "10.1016/j.elspec.2016.10.004",
language = "English",
volume = "213",
pages = "11--16",
journal = "Journal of Electron Spectroscopy and Related Phenomena",
issn = "0368-2048",
publisher = "Elsevier",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - UPS and DFT investigation of the electronic structure of gas-phase trimesic acid

AU - Reisberg, L.

AU - Pärna, R.

AU - Kikas, A.

AU - Kuusik, I.

AU - Kisand, V.

AU - Hirsimäki, M.

AU - Valden, M.

AU - Nõmmiste, E.

PY - 2016/11

Y1 - 2016/11

N2 - Benzene-1,3,5-tricarboxylic acid (trimesic acid, TMA) molecules in gas-phase have been investigated by using valence band photoemission. The photoelectron spectrum in the binding energy region from 9 to 22 eV is interpreted based on the density functional theory calculations. The electronic configuration that makes contribution to each transition is demonstrated. Furthermore, electronic structure of TMA is compared with benzene and benzoic acid (BA) in order to demonstrate changes in molecular orbital energies induced by addition of carboxyl groups to benzene ring.

AB - Benzene-1,3,5-tricarboxylic acid (trimesic acid, TMA) molecules in gas-phase have been investigated by using valence band photoemission. The photoelectron spectrum in the binding energy region from 9 to 22 eV is interpreted based on the density functional theory calculations. The electronic configuration that makes contribution to each transition is demonstrated. Furthermore, electronic structure of TMA is compared with benzene and benzoic acid (BA) in order to demonstrate changes in molecular orbital energies induced by addition of carboxyl groups to benzene ring.

KW - trimesic acid

KW - molecules

KW - electronic structure

KW - synchrotron radiation

KW - MAX IV Laboratory

KW - UPS

KW - DFT

KW - organic acids

KW - gas-phase

KW - spectroscopy

KW - photoemission

U2 - 10.1016/j.elspec.2016.10.004

DO - 10.1016/j.elspec.2016.10.004

M3 - Article

VL - 213

SP - 11

EP - 16

JO - Journal of Electron Spectroscopy and Related Phenomena

JF - Journal of Electron Spectroscopy and Related Phenomena

SN - 0368-2048

ER -