Now showing items 1-10 of 16
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 ...
Liquid-crystal-mediated force between a cylindrical nanoparticle and substrate
(American Physical Society, 2007-10-25)
Using classical density functional theory, the structure of a molecular fluid around a cylindrical nanoparticle near a solid substrate is studied. The solvent-mediated force between the nanoparticle and the substrate is ...
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 ...
A convenient synthetic route to useful monobranched polyethoxylated halogen terminated [3,3 -Co(1,2-C2B9H11)2]- synthons
(Royal Society of Chemistry, 2009-11-15)
An atom efficient and environmentally friendly route has been developed to obtain a new range of reagents in metallacarborane chemistry having monobranched polyethoxylated cobaltabisdicarbollide synthons.
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 ...
Syntheses of C-substituted icosahedral dicarbaboranes bearing the 8-dioxane-cobalt bisdicarbollide moiety
The treatment of 1,2-, 1,7- and 1,12-carbaborane lithiated isomers with [3,3′-Co-8-(CH2CH2O)2-(1,2-C2B9H10)-(1′,2′-C2B9H11)] (1) at molar ratios 1:1 or 1:2 at room temperature in THF leads generally to the formation of a ...
Metallacarboranes as building blocks for polyanionic polyarmed aryl-ether materials
(American Chemical Society, 2008-09-20)
Polyanionic species have been obtained in high yield by a new route in the ring-opening reaction of cyclic oxonium [3,3′-Co(8-C4H8O2-1,2-C2B9H10)(1′,2′-C2B9H11)] (2) by using carboxylic acids, Grignard reagents, and ...
Towards the synthesis of high boron content polyanionic multicluster macromolecules
(American Chemical Society, 2009-07-31)
Reported are further consequences of the dioxane ring-opening in [3,3’-Co(8-(CH2CH2O)2-1,2-C2B9H10)(1’,2’-C2B9H11)]  with twelve-vertex carborane mono- and dianions. The removal of one BH vertex from the 1,2-carborane ...
Surface enhanced Raman scattering for narcotic detection and applications to chemical biology
Raman spectroscopy is rapidly finding favour for applications in the life science because of the ease with which it can be used to extract significant data from tissue and cells. However, the Raman effect is an inherently ...
Molecular structure and phase behaviour of hairy-rod polymers
(Royal Society of Chemistry, 2009)
Using dissipative particle dynamics simulations the relationship between molecular architecture and phase behaviour in model hairy-rod polymers is studied. In agreement with experimental and theoretical studies the phase ...