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Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid
(American Physical Society, 2006-06-28)
We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present ...
A discrete P⋅⋅⋅I I⋅⋅⋅P assembly: the large influence of weak interactions on the 31P NMR Spectra of Phosphane–Diiodine Complexes
Seeing I to I: The reaction of a weakly coordinating carboranyl phosphane ligand with I2 leads to the formation of an adduct containing the bridging P⋅⋅⋅I[BOND]I⋅⋅⋅P assembly in the solid state (see picture; I purple, P ...
Prediction of pK(a) values of nido-carboranes by density functional theory methods
(American Chemical Society, 2006-08-25)
A great parallel exists between metal complexes of cyclopentadienyl and arene ligands on one side and metal complexes of the nido derivatives of the icosahedral o-carborane clusters. With few exceptions, the metal complexation ...