Tungsten and Molybdenum Heteropolyanions with Different Central Ions-Correlation between Theory and Experiment.

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMoO] and [XWO] anions with different heteroatoms (X = Zn, B, Al, Ga, Si, Ge, P, As, and S). The influence of solvent on redox properties of heteropolyanions was discussed. For [XWO] systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO), and rest of Kegging anion skeleton, (WO)) were designated.

Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: molecular properties and spectral characteristics.

The mesogenic species 4-(4-hexylcyclohexyl) isothiocyanatobenzene (6CHBT) was studied with density functional theory and molecular mechanics in order to investigate the molecular properties, interactions between dimers and to interpret the IR spectrum. Two types of calculations were performed for model systems containing single and double molecules of 6CHBT. Calculations (involving conformation analysis) for isolated species indicated that the trans isomer, in the equatorial-equatorial conformation, is the most energetically stable.