Structure of isolated xanthone in the T1 state obtained via combined UV/IR spectroscopy.
In order to extend combined UV/IR spectroscopy to triplet states, xanthone has been chosen as a model system due to its efficient intersystem crossing (ISC). The IR/R2PI (resonant two-photon ionisation) spectrum of the electronic ground state (S(0)) as well as the IR spectrum of the T(1) state have been recorded in a supersonic jet. We show that the IR spectrum of a triplet state can be recorded subsequent to an ISC. In combination with DFT and TDDFT calculations, structural assignments are performed and geometrical changes are identified.
Bartl
Kristina
K
Fachbereich Chemie and Research Center OPTIMAS, TU Kaiserslautern, Erwin-Schrödinger-Str. 52, 67663 Kaiserslautern, Germany.
Funk
Andreas
A
Gerhards
Markus
M
D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods*; D044004:Xanthones / Q000737:chemistry*
D044004:Xanthones; C009689:xanthone