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

• the basis for the single point excited state calculations. The six lowest singlet vertical excitation energies and oscillator strengths from the TD-DFT calculations were used to predict the UV–vis spectrum for each dye through the fitting of a Gaussian (with the GaussView default parameters for half

• , and in each case the magnitude is consistently 3–4 Debye. This is indicative of CT along the extended aromatic system and consistent with the classical description of these excitations. Performance of functionals and solvent models The TD-DFT calculations were carried out using the selection of

• spatial overlap between the orbitals involved in the excitation. Where more than one set of orbitals contribute to the excitation (as commonly occurs in TD-DFT calculations) the orbital overlaps are scaled by the contribution (κ) from each pair. In the following, we have employed the same form of Λ as

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

• 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

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

• 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