The arene–alkene photocycloaddition

• Ursula Streit and
• Christian G. Bochet

Beilstein J. Org. Chem. 2011, 7, 525–542, doi:10.3762/bjoc.7.61

• UV absorption band at 380 nm was observed. This absorption band fits well with TD-DFT calculations. He proposes that re-aromatization of this intermediate takes place via a zwitterionic species or through a proton catalyzed pathway. We recently found in our laboratories that the intramolecular

Predicting the UV–vis spectra of oxazine dyes

• Scott Fleming,
• Andrew Mills and
• Tell Tuttle

Beilstein J. Org. Chem. 2011, 7, 432–441, doi:10.3762/bjoc.7.56

• Scott Fleming Andrew Mills Tell Tuttle WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, UK 10.3762/bjoc.7.56 Abstract In the current work we have investigated the ability of time-dependent density functional theory (TD-DFT) to

• ; oxazine; TD-DFT; UV–vis; Introduction Oxazine dyes are a subclass of quinone imines, which are all based upon the p-benzoquinone imine or -diimine scaffold. Other important subclasses within the quinone imines include, the azine dyes and thiazine dyes. The structural relationships described are

• observations by a computational study of the solvatochromism of the oxazine dye Nile red [12]. In the investigation, TD-DFT was applied in order to try and explore the contributing factors in the solvatochromism observed with Nile red, upon gradually increasing the solvent polarity from benzene to acetonitrile

Syntheses and properties of thienyl-substituted dithienophenazines

• Annemarie Meyer,
• Eva Sigmund,
• Friedhelm Luppertz,
• Gregor Schnakenburg,
• Immanuel Gadaczek,
• Thomas Bredow,
• Stefan-S. Jester and
• Sigurd Höger

Beilstein J. Org. Chem. 2010, 6, 1180–1187, doi:10.3762/bjoc.6.135

• : oligothiophenes; phenazines; scanning tunneling microscopy; self-assembled monolayers; TD-DFT calculations; Introduction Thiophene based oligomers and polymers have drawn considerable interest as active materials in various fields of organic electronics such as organic light-emitting diodes (OLEDs), organic thin

• therefore be expected that at room temperature all conformations are present. For simplicity we only present results for the most stable structure. For the treatment of excited states time-dependent density functional theory (TD-DFT) was applied. The COSMO model was used to simulate the solution environment

• of the absorption and emission spectra. Spectral data of oligothiophenes in CH2Cl2.. Lowest vertical excitation energies obtained by B3LYP/TZVP TD-DFT calculations of the quaterthiophene 19 and derivatives as well as sexithiophene 20 and derivatives (gas phase and in CH2Cl2) in eV, and oscillator

Intramolecular hydroxycarbene C–H-insertion: The curious case of (o-methoxyphenyl)hydroxycarbene

• Dennis Gerbig,
• David Ley,
• Hans Peter Reisenauer and
• Peter R. Schreiner

Beilstein J. Org. Chem. 2010, 6, 1061–1069, doi:10.3762/bjoc.6.121

• that this compound was not present among the pyrolysis products. Even after more than 12 h in the dark at 11 K, the IR spectrum was unchanged, indicating that there is no compound among the pyrolysis products that is susceptible to a tunneling decay mechanism. The TD-DFT (B3LYP/cc-pVDZ) absorption

An enantiomerically pure siderophore type ligand for the diastereoselective 1 : 1 complexation of lanthanide(III) ions

• Markus Albrecht,
• Olga Osetska,
• Thomas Abel,
• Gebhard Haberhauer and
• Eva Ziegler

Beilstein J. Org. Chem. 2009, 5, No. 78, doi:10.3762/bjoc.5.78

• should be the only C3-symmetric isomer present in solution. As further evidence that the formation of the 1·La complex is strictly diastereoselective the UV and CD spectra of the (Λ2)-1b·La complex were simulated on the basis of time-dependent density functional theory (TD-DFT) with the PBE1PBE

• functional and by employing the LANL2DZ basis set [37]. TD-DFT calculations were performed at the optimized ground-state geometry (B3LYP/LANL2DZ), calculating the energy, oscillator strength and rotatory strength for each of the 200 lowest singlet excitations. The CD spectrum was simulated by overlapping

• : calculated spectrum of the Λ2 isomer of complex 1b·La calculated at the TD-DFT-PBE1PBE/LANL2DZ level. Preparation of the compound 1a-H3 by utilization of a multiple Claisen-rearrangement. Acknowledgments This work was supported by the DFG (SPP 1166) and the Fonds der Chemischen Industrie.