title: Comprehensive Look at the Photochemistry of Tolane.
abstract: Diphenylacetylene (tolane) exhibits a rich photochemistry that depends on the relative orientation of the phenyl rings and the external conditions. Here, state-of-the-art quantum chemical methods based on the algebraic diagrammatic construction scheme for a polarization propagator of second order are employed to investigate the luminescence properties of tolane and its derivatives. It is explained why different derivatives of tolane exhibit different absorption but practically identical fluorescence spectra, why the fluorescence quantum yield and the population of a "dark" state are temperature-dependent, and why initially twisted tolanophanes phosphoresce in glassy media at 77 K while planar ones do not.
authors.affiliation: Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Ruprecht-Karls-Universität Heidelberg , Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
authors.forename: Maximilian
authors.initials: M
authors.lastname: Krämer
authors.affiliation: Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg , Im Neuenheimer Feld 270, 69120 Heidelberg, Germany.|Centre for Advanced Materials (CAM) , Im Neuenheimer Feld 225, 69120 Heidelberg, Germany.
authors.forename: Uwe H F
authors.initials: UH
authors.lastname: Bunz
authors.affiliation: Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Ruprecht-Karls-Universität Heidelberg , Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.|Centre for Advanced Materials (CAM) , Im Neuenheimer Feld 225, 69120 Heidelberg, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw