The first tetra-substituted non-fused chrysene, 3,6,9,12-tetrakis(4-tert-butylphenyl)chrysene with blue electroluminescence at 450 nm, and with a radiance of 500 cd m(-2), was synthesized by a two-step procedure: direct bromination of chrysene in trimethyl phosphate, followed by palladium-catalyzed cross-coupling of tetrabromochrysene and tert-butylphenylboronic acid .

Phosphate groups are commonly observed in biomolecules such as nucleic acids and lipids. Due to their highly charged and polarizable nature, modeling these compounds with classical force fields is challenging. Using quantum mechanical studies and liquid-phase simulations, the AMOEBA force field for dimethyl phosphate (DMP) ion and trimethyl phosphate (TMP) has been developed. On the basis of ab...

To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biologica...

The Salen(tBu) ligand and its derivatives were used to prepare binuclear boron complexes. These compounds have the formula, L(BBr2)2 (L = Salpen(tBu) and Salben(tBu)). These are formed from the reaction of the corresponding L[B(OMe)2]2 with BBr3. They represent a new type of binuclear boron compound. These compounds are active towards the dealkylation of many phosphates. They are also catalytic...