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

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Details

Original languageEnglish
Pages (from-to)11-16
Number of pages6
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume213
DOIs
Publication statusPublished - Nov 2016
Publication typeA1 Journal article-refereed

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

Publication forum classification

Field of science, Statistics Finland

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