The reduction of {ArFeBr}(2) (Ar = terphenyl) with KC(8) in the presence of excess PMe(3) afforded the Fe(i) complex 3,5-Pr(i)(2)-Ar'Fe(PMe(3)) (1) (Ar'-3,5-Pr(i)(2) = C(6)H-2,6-(C(6)H(3)-2,6-Pr(i)(2))-3,5-Pr(i)(2)), which has a structure very different from the previously reported, linear Cr(i) species 3,5-Pr(i)(2)-Ar*Cr(PMe(3)) (3,5-Pr(i)(2)-Ar* = C(6)H-2,6-(C(6)H(2)-2,4,6-Pr(i)(3))(2)-3,5-Pr...

Two pairs of calamitic liquid crystalline molecules, (+)-2-[4'-(S)-sec-butoxyphenyl]-5-(4'-hexoxyphenyl)toluene ((+)-S-1) and (+)-2-(4'-hexoxyphenyl)-5-[4'-(S)-sec-butoxyphenyl]toluene ((+)-S-2), (-)-2-[4'-(R)-sec-butoxyphenyl]-5-(4'-hexoxyphenyl)toluene ((-)-R-1) and (-)-2-(4'-hexoxyphenyl)-5-[4'-(R)-sec-butoxyphenyl]toluene ((-)-R-2), have been designed and synthesized. Each of the molecules ...

The inhibition of protein-protein interactions using small molecules is a viable approach for the treatment of a range of pathological conditions that result from a malfunctioning of these interactions. Our strategy for the design of such agents involves the mimicry of side-chain residues on one face of the alpha-helix; these residues frequently play a key role in mediating protein-protein inte...

The development of a detailed theoretical understanding of surface-supported supramolecular networks is important for designing novel organic nanodevices. By comparing with STM experiments, we show that van der Waals corrections to density functional theory (DFT) in the generalized gradient approximation (GGA) are mandatory to correctly reproduce the electronic and geometric structure of a prot...

We present a consistent picture of the respective role of density (rho) and temperature (T) in the viscous slowing down of glassforming liquids and polymers. Specifically, based in part upon a new analysis of simulation and experimental data on liquid ortho-terphenyl, we conclude that a zeroth-order description of the approach to the glass transition (in the range of experimentally accessible p...

Cobalt(II) diaryl complexes react with CO to afford Co(2)(CO)(8) and sterically encumbered ketones whose structure varies depending on the nature of the aryl ligands.

The viscosities of two prototypical glass formers, o-terphenyl and phenyl salicylate (salol), are shown to exhibit a change in their temperature and pressure dependences at a constant value of the viscosity. This is the first evidence of a dynamic crossover in the viscosity induced by pressure. The characteristic value associated with the change in dynamics is material dependent, but independen...

Nickel hydrides supported by a terphenyl diphosphine were synthesized and found to undergo nickel-to-arene H-transfers. Some of the resulting complexes also undergo the reverse (C-to-Ni) H-migration, indicating the potential for storing H-equivalents in this type of pincer ligand. NMR spectroscopy, single crystal X-ray diffraction, and isotopic labeling studies investigating the mechanism of th...

A new p-terphenyl, named aurantiotinin A (1), together with ganbajunin C (2) and atromentin (3) were isolated from the fruiting bodies of the basidiomycete Thelephora aurantiotincta Corner. Their structures were established by spectral (MS, IR, UV, NMR, H-H COSY, HMQC, HMBC measurement) and chemical methods.

Polycyclic aromatic hydrocarbons (PAHs) are key reference materials for the validation and parameterization of computationally cost-effective procedures such as density functional theory (DFT), semiempirical molecular orbital theory, mechanics. We obtain accurate heats formation (ΔHf,298) 20 PAHs with up to 18 carbon atoms by means explicitly correlated W1-F12 thermochemical procedure. The obta...