We have computed the total energy surface as a function of two important torsion angles of the carcinogen N-2-acetylaminofluorene (AAF) bonded to the carbon C8 of deoxyguanosine using the semi-empirical quantum mechanical method, MNDO. One global minimum and one local minimum are found separated by an appreciable barrier. The equilibrium geometries show the rearrangement of AAF and the base con...

We report here the electrochemistry, luminescence, and electrogenerated chemiluminescence (ECL) of 3,6-dispirobifluorene-N-phenylcarbazole (DSBFNPC). DSBFNPC contains two spirobifluorene groups covalently attached to the N-phenylcarbazole core. The optimized geometry as determined from semiempirical MNDO calculations shows that the phenyl group is twisted 89 degrees from the plane of central ca...

Some nitrogen-containing heterocycles can form both anionic (with abstraction of the N -H proton) and cationic derivatives (with addition of the proton to the pyridinic nitrogen atom). These include, in par­ ticular, 3,5-dichloro-l,2,4-triazole and 4,5-dichloro-2methylimidazole. These compounds were studied by 35C1 NQR spectroscopy [1,2]. Quantum-chemical analyses of the electronic structure of...

AM1/d parameters are derived for magnesium, optimized for modeling reactions in metalloenzymes. The parameters are optimized with a Monte Carlo procedure so as to reproduce the geometries and energies of a training set calculated with density functional theory. The training set consists of compounds with magnesium coordinated to the oxygen atom of typical biological ligands. Optimization of AM1...

We report the synthesis, electrochemistry, and luminescence of a novel ECL emitting compound containing two electron-accepting hexyl-phenylquinoline groups covalently attached to the 3,3'-positions of the electron-donating 10,10'-dimethylbiphenothiazine group. The optimized geometry as determined from semiempirical MNDO calculations shows that the two quinoline groups are twisted 82.5 degrees f...

Electroreflection and Raman spectra (in situ and ex situ) of zinc phthalocyanine (ZnPc) films (80 nm thick) have been studied. Raman spectra were resonantly and preresonantly enhanced. Both electroreflection and Raman experiments reveal the homogeneous inclusion of electrolyte anions upon oxidation of the film. The anions coordinate preferentially axial positions of the ZnPc molecule. This proc...