In the crystal structure of the title Ni(II) complex, [Ni(C(6)H(4)NO(3))(2)(C(3)H(4)N(2))(2)], the Ni(II) atom is located on a twofold rotation axis and is chelated by two oxidopyridiniumcarboxyl-ate anions and further cis-coordinated by two imidazole ligands in a distorted cis-N(2)O(4) octa-hedral geometry. The C-O bond distance of 1.2573 (19) Å found for the non-coordinating O atom of the car...

DFT B3LYP/6-31G(d) calculations were performed to examine the feasibility of graphene-like C42H18 and starbenzene C6(BeH)6 (SBz) polymers as ligands of 3D-extensible sandwich compounds (3D-ESCs) with uninterrupted sandwich arrays. The results revealed that sandwich compounds with three or more C42H18 ligands were not feasible. The possible reason may be the localization of π electrons on certai...

Reduction of 2-(BMes2)pyrene (B1) and 2,7-bis(BMes2)pyrene (B2) gives rise to anions with extensive delocalization over the pyrenylene bridge and between the boron centers at the 2- and 2,7-positions, the typically unconjugated sites in the pyrene framework. One-electron reduction of B2 gives a radical anion with a centrosymmetric semiquinoidal structure, while two-electron reduction produces a...

An understanding of the phase diagram of elemental plutonium (Pu) must include both, the effects of the strong directional bonding and the high density of states of the Pu 5f electrons, as well as how that bonding weakens under the influence of strong electronic correlations. Here we present electronic-structure calculations of the full 16-atom per unit cell α-phase structure within the framewo...

A pyridyl-functionalized diiron dithiolate complex, [μ-(4-pyCH2-NMI-S2)Fe2(CO)6] (3, py = pyridine (ligand), NMI = naphthalene monoimide) was synthesized and fully characterized. In the presence of zinc tetraphenylporphyrin (ZnTPP), a self-assembled 3·ZnTPP complex was readily formed in CH2Cl2 by the coordination of the pyridyl nitrogen to the porphyrin zinc center. Ultrafast photoinduced elect...

Much evidence has been collected to date which shows that repulsive electron-electron interaction can lead to the formation of particle pairs in a one-dimensional random energy landscape. The localization length λ2 of these pair states is finite, but larger than the localization length λ1 of the individual particles. After a short review of previous work, we present numerical evidence for this ...

High-resolution photoemission spectroscopy and ab initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction among d electrons gives rise to complex electronic configurations. The multiplet structure of ...

The quantum nonlinear dimer consisting of an electron shuttling between two sites and in weak interaction with vibrations, is studied numerically under the application of a DC electric field. A fieldinduced resonance phenomenon between the vibrations and the electronic oscillations is found to influence the electronic transport greatly. For initial delocalization of the electron, resonance has ...

Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wave functions is probed by investigating the dependence of these energies on changes in the dot confining potential. For low electron densities, electrons occupy distinct spatial sites localized within the dot. At higher densities, the...