Core-substituted naphthalenediimides (NDIs) attract increasing attention to bind, transport, and transform electrons, anions, anionic intermediates, and anionic transition states, and to shine as most colorful rainbow fluorophores. The energy level of their lowest unoccupied molecular orbital (LUMO) is decisive for many of these applications. Here, differential pulse voltammetry (DPV) measureme...

The toxicity of 14 industrially relevant organic chemicals was determined using freshly grown Vibrio fischeri bioluminescence inhibition assay. The results were compared to lyophilized V. fischeri, 96h fish, 48h Daphnia magna and 95h green algae bioassays. Reliability of octanol-water partition coefficient (K(ow)), and first order simple and valence molecular connectivity index ((1)chi, (1)chi(...

A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

N-acylation was studied as a method for reducing the LUMO energy levels of benzodipyrrolidone-based polymers. The N-acylated polymers showed reduced LUMO levels and improved reversibility of reductive doping compared with N-alkylated polymers. This method may also apply in other conjugated polymers with lactam repeating units.

We present results of high-precision calculations for a boron atom’s properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of energy levels, ionization potential, and fine and hyperfine splittings in atomic transitions with nearly parts per million precision. The results open a win...

The hyperfine transitions in the 399 nm S0↔ P1 line in Yb overlap with the transition in Yb. We use transverse laser cooling on this line to selectively deflect Yb atoms from a thermal beam containing both isotopes. We then use an acousto-optic modulator to span the frequency difference between the hyperfine transitions, and hence measure hyperfine structure in the P1 state. Our precise values ...

Fine and hyperfine splittings arising from electron, hole, and nuclear spin interactions in the magneto-optical spectra of individual localized excitons are studied. We explain the magnetic field dependence of the energy splitting through competition between Zeeman, exchange, and hyperfine interactions. An unexpectedly small hyperfine contribution to the splitting close to zero applied field is...

Hyperfine induced 1s2s S0 → 1s 2 S0 M1 transition probabilities of He-like ions have been calculated from relativistic configuration interaction wavefunctions including the frequency independent Breit interaction and QED effects. Present results for Eu and Gd are in good agreement with previous calculations [Phys. Rev. A 63, 054105 (2001)]. Electronic data are given in terms of a general scalin...

An empirical equation, describing the relationship between the porphyrin methyl hyperfine shifts and the position of the axial ligand(s), has been applied to an artificial heme-protein in order to obtain insight into the active site properties of heme-protein models.

A four-step route for the synthesis of 5-azatetracene (benzo[b]acridine) has been developed, employing a base-catalysed Friedlander condensation reaction between 3-amino-2-napthaldehyde and cyclohexanone as key step followed by dehydrogenation intermediate. The optical electrochemical properties were investigated UV-vis photoluminescence spectroscopy, cyclic voltammetry compared with those tetr...