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.
Fachbereich Chemie and Research Center OPTIMAS, TU Kaiserslautern, Erwin-Schrödinger-Str. 52, 67663 Kaiserslautern, Germany.
Kristina
K
Bartl
Andreas
A
Funk
Markus
M
Gerhards
D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods*; D044004:Xanthones / Q000737:chemistry*
D044004:Xanthones; C009689:xanthone