By means of ab-initio calculations on the basis of the FPLAPW method, we compared the energy loss near edge structure (ELNES) of carbon K edges in crystalline phenanthrene and its isomer, anthracene. In these two organic compounds, different non-equivalent carbon atoms can result in distinct K edge spectra due to the different carbon-carbon bond lengths, as a characteristic behavior of the mole...

Benz[a]anthracene and the five metabolically possible trans-dihydrodiols of benz[a]anthracene were tested for carcinogenicity in newborn Swiss-Webster mice. Four hundred, 800, and 1600 nmoles hydrocarbon i.p. were sequentially injected on Days 1, 8, and 15 of life. The mice were killed at 22 weeks of age. Of the mice treated with trans-3,4-dihydroxy-3, 4-dihydrobenz[a]anthracene, 24% developed ...

We have examined the selectivity of rat liver microsomal epoxide hydrolase (EC 3.3.2.3) toward all of the possible positional isomers of benzo-ring diol epoxides and tetrahydroepoxides of benz[a]anthracene, as well as the 1,2-diol 3,4-epoxides of triphenylene. This set includes compounds with no bay region in the vicinity of the benzo-ring, a bay-region diol group, a bay-region epoxide group, a...

First-principles gradient-corrected density functional theory electronic structure calculations of the haptotropic rearrangement of a Cr(CO)(3) unit on naphthalene and phenanthrene derivatives are reported. Coupled-cluster calibration studies of Cr(CO)(3) complexes with benzene and naphthalene derivatives confirm the accuracy of the applied Becke exchange and Perdew correlation functionals. Cha...

New thiacalix[4]crown derivatives 4 and 5 of 1,3-alternate conformation possessing anthracene and quinoline moieties respectively were synthesised and examined for their cation recognition abilities toward different cations by fluorescence spectroscopy. Selective optical recognition with fluorescence amplification was observed for Fe(3+)/K(+) and Hg(2+)/K(+) in chemosensors 4 and 5 respectively...