Atomic volumes and polarizabilities in density-functional theory.

Becke and Johnson introduced an ad hoc definition of atomic volume [J. Chem. Phys.

Probing mesitylborane and mesitylborate ligation within the coordination sphere of Cp*Ru(P(i)Pr3)+: a combined synthetic, X-ray crystallographic, and computational study.

The reaction of Cp*Ru(P(i)Pr(3))Cl (1) with MesBH(2) (Mes = 2,4,6-trimethylphenyl) afforded the mesitylborate complex Cp*Ru(P(i)Pr(3))(BH(2)MesCl) (2, 66%). Exposure of 2 to the chloride abstracting agent LiB(C(6)F(5))(4)·2.5OEt(2) provided [Cp*Ru(P(i)Pr(3))(BH(2)Mes)](+)B(C(6)F(5))(4)(-) (3, 54%), which features an unusual η(2)-B-H monoborane ligand.

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics.

The application of conventional GGA and meta-GGA density functionals to van der Waals interactions is fraught with difficulties. Conventional functionals do not contain the physics of the dispersion interaction. To make matters worse, the exchange part alone can yield anything from severe overbinding to severe over-repulsion depending on the choice of functional.