[Cu4(mu-dppm)4(mu4-eta1,eta2-C[triple bond]C-)]2+ has been shown by 31P and 1H NMR studies to undergo two fluxional processes in solution, the oscillation of the C[triple bond]C2- unit inside the copper rectangle and the flipping of the diphosphines, and this has been supported by DFT(B3LYP) calculations.

Bis(cyclopropylethynyl)zirconocene shows a bisected conformation in the crystal: the magnitude of the stabilizing conjugation of the Cp2Zr Lewis acid centre with the cyclopropyl substituent across the connecting C[triple bond]C triple bond is assessed by DFT calculations and a comparison with a series of cationic organic and organometallic reference systems.

Nickel silicide has been studied with a range of computational methods to determine the nature of the Ni-Si bond. Additionally, the physical effects that need to be addressed within calculations to predict the equilibrium bond length and bond dissociation energy within experimental error have been determined. The ground state is predicted to be a (1)Σ(+) state with a bond order of 2.41 correspo...

Reaction of AlCl(3) with the monoanionic α-diimine ligand [NaL] yielded the complex [L˙(-)Al(III)Cl(2)(-)] (1, L = [(2,6-iPr(2)C(6)H(3))NC(Me)](2)), and subsequent reduction of by sodium metal afforded the mononuclear [L(2-)Al(III)Cl(-)(THF)] (2) and binuclear [L(2-)(THF)Al(II)-Al(II)(THF)L(2-)] (3). Compounds 2 and 3 exhibit interesting reactivities to sodium alkynides at room temperature. Tre...

While hydroxyl radical cleavage is widely used to map RNA tertiary structure, lack of mechanistic understanding of strand break formation limits the degree of structural insight that can be obtained from this experiment. Here, we determine how individual ribose hydrogens of sarcin/ricin loop RNA participate in strand cleavage. We find that substituting deuterium for hydrogen at a ribose 5'-carb...

The nitrogen-silicon sigma-bond of aminosilanes added across the triple bond of arynes to give varied 2-silylaniline derivatives straightforwardly.

Quantum chemical calculations of the compound B2(NHC )2 and a thorough examination of the electronic structure with an energy decomposition analysis provide strong evidence for the appearance of boron–boron triple bond character. This holds for the model compound and for the isolated diboryne B2(NHC )2 of Braunschweig which has an even slightly shorter B–B bond. The bonding situation in the mol...

Quantum chemical calculations of the compound B2(NHC )2 and a thorough examination of the electronic structure with an energy decomposition analysis provide strong evidence for the appearance of boron–boron triple bond character. This holds for the model compound and for the isolated diboryne B2(NHC )2 of Braunschweig which has an even slightly shorter B–B bond. The bonding situation in the mol...

Redox active polyiron complexes with higher dimensional spacers, the tetrairon complex with the two-dimensional tetra(ethynylphenyl)ethene spacer, (C=C)[p-C(6)H(4)-C triple bond C-FeCp*(dppe)](4), and the diiron complex with the three-dimensional spacer (pseudo-m-[2,2]paracyclophane)[C triple bond C-FeCp*(dppe)](2), are prepared, and their performance as molecular wires is evaluated on the basi...