A method is introduced for simple calculation of charge transfer between very large solvated organic dimers (fullerenes here) from isolated dimer calculations. The individual monomers in noncentrosymmetric dimers experience different chemical environments, so that the dimers do not necessarily represent bulk-like molecules. Therefore, we apply a delocalizing bias directly to the Fock matrix of ...

In the title compound, [Al(C(5)H(7)O(3))(3)], three acac-type ligands (methyl 3-oxobutanoate anions) chelate to the aluminium(III) cation in a slightly distorted AlO(6) octa-hedral coordination geometry. Electron delocalization occurs within the chelating rings.

The non-coplanar substituted phenyl rings at the 9-position of a fluorenyl unit can be involved in pi-electron delocalization in which the resulting oligofluorenes exhibit a very large enhancement of two-photon absorption cross sections up to 2559 GM at 710 nm.

Three-dimensional bulk alumina and its two-dimensional thin films show great structural diversity, posing considerable challenges to their experimental structural characterization and computational modeling. Recently, structural diversity has also been demonstrated for zero-dimensional gas phase aluminum oxide clusters. 4] Mass-selected clusters not only make systematic studies of the structura...

We have characterized the size, intensity, density, and distribution of charge-transfer (CT) excitons as a function acceptor–donor architecture prototypical organic interfaces. This characterization was done by computational analysis 17 models varying numbers, positions, orientations donor acceptor molecules. The models’ building blocks were phenyl-C61-butyric acid methyl ester (PCBM) fullerene...

We report electrochemical and spectroelectrochemical investigations on the butadienediyl-bridged diruthenium complexes [{Ru(PPh3h(CO)CI} 2(Il-C4H4)] (1), [{Ru(PEt3h(CO)Clh(~l-C4H4)] (2), and [{Ru(PPh3h (CO)CI(NCsH4COOEt-4) h(p-C4H4)] (3). All these complexes are oxidized in two consecutive one-electron steps separated by 315 to 680 mV, depending on the coligands. The first oxidation is a chemic...

Hundred ninety three drugs of different pharmacological activity were studied. Lipophilicity of a drug is one of the parameters, which influence its biological activity. The n-octanol-water partition coefficients were calculated for these compounds by use of different theoretical procedures (AlogPs, IAlogP, miLogP, ClogP, logP(Kowwin), and xlogP). Particular theoretical partition coefficients w...

We present an analysis of the period-V -amplitude plane for RR0 Lyrae stars (fundamental mode pulsators) with “normal” light curves in the bulge using the MACHO bulge fields. Although bulge globular clusters have RR Lyraes that divide into two reasonable distinct groups according to the average period of the RR0 Lyraes (Oosterhoff 1939), there is no evidence of a gap between Oosterhoff I and II...