title: Isolated and solvated thioxanthone: a photophysical study.
abstract: Quantum chemical methods have been employed to study the photophysics of thioxanthone in vacuum and various solvents. Structurally, the solvation leads to a lengthening of the carbonyl bond, whereas the benzene skeleton is mostly unaffected. This is mirrored by the larger blue shift of the (n(O)π*) states as compared to the red shift which the (ππ*) states undergo. For a proper understanding of the radiative and radiationless processes occurring, the excitation energy profile along a linearly interpolated path has been determined in various cases. The interesting interplay of excited states thus revealed, has been investigated to qualitatively suggest the relaxation pathways available (or dominant) in the cases under study. Rates for these processes have also been computed wherever possible.
authors.affiliation: Institute of Theoretical and Computational Chemistry, Heinrich Heine University Düsseldorf, Universitätsstr. 1, D-40225 Düsseldorf, Germany.
authors.forename: Vidisha
authors.initials: V
authors.lastname: Rai-Constapel
authors.forename: Susanne
authors.initials: S
authors.lastname: Salzmann
authors.forename: Christel M
authors.initials: CM
authors.lastname: Marian
mesh_terms: D000097:Acetonitriles / Q000737:chemistry; D001554:Benzene / Q000737:chemistry; D003510:Cyclohexanes / Q000737:chemistry; D006860:Hydrogen Bonding; D007700:Kinetics; D000432:Methanol / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D055585:Physical Phenomena; D012997:Solvents / Q000737:chemistry*; D013892:Thioxanthenes / Q000737:chemistry / Q000302:isolation & purification; D014867:Water / Q000737:chemistry; D044004:Xanthones / Q000737:chemistry* / Q000302:isolation & purification*
chemical_list: D000097:Acetonitriles; D003510:Cyclohexanes; D012997:Solvents; D013892:Thioxanthenes; D044004:Xanthones; D014867:Water; C506365:Cyclohexane; C484911:thioxanthone; D001554:Benzene; D000432:Methanol; C032159:acetonitrile