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Structure of Isolated Xanthone in the T 1 State Obtained via Combined UV/IR Spectroscopy
Author(s) -
Bartl Kristina,
Funk Andreas,
Gerhards Markus
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900097
Subject(s) - xanthone , intersystem crossing , spectroscopy , chemistry , ionization , infrared spectroscopy , ground state , time dependent density functional theory , triplet state , infrared , photoionization , atomic physics , molecular physics , photochemistry , density functional theory , computational chemistry , physics , excited state , stereochemistry , optics , ion , organic chemistry , quantum mechanics , singlet state
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.