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. (2016-11)
Reisberg, L.
Pärna, R.
Kikas, A.
Kuusik, I.
Kisand, V.
Hirsimäki, M.
Valden, M.
Nõmmiste, E.
11 / 2016
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:tty-201612094854
https://urn.fi/URN:NBN:fi:tty-201612094854
Kuvaus
Peer reviewed
Tiivistelmä
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.
Kokoelmat
- TUNICRIS-julkaisut [17007]