The electron-phonon interaction is the dominant mechanism of inelastic scattering in molecular junctions. Here we report on its effect on the thermoelectric properties of single-molecule devices. Using density functional theory and the nonequilibrium Green’s function formalism we calculate the thermoelectric figure of merit for a biphenyl-dithiol molecule between two Al electrodes under an appl...

The title compound, [Fe(2)(C(15)H(12)N(2)S(3))(CO)(6)], was prepared as an aza-dithiol-atodiiron model for the active site of [FeFe]-hydrogenase. The Fe(2)S(2) core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza-dithiol-ate is μ(2)-κ(4)S,S':S,S'-coordinated to the Fe(CO)(3) moieties to form two fused six-membered rings with different c...

A series of molybdenum(VI) complexes containing bidentate ligands: toluene-3,4-dithiol (1), 2-mercaptophenol (2), 2-aminothiophenol (3), ethane-1,2-dithiol (4), dithiooxamide (5) and 2-thiopheno-carboxamide (6) are reported. The hexacoordinated molybdenum tris-chelates compounds: tris-(toluene-3, 4-dithiolate)molybdenum(VI) (7), tris-(2-mercaptophenolate)molybdenum(VI) (8), tris-(2-aminothiophe...

Protein-disulfide isomerase (PDI) is an abundant protein of the endoplasmic reticulum that catalyzes dithiol oxidation and disulfide bond reduction and isomerization using the active site CGHC. Haploid pdi1 delta Saccharomyces cerevisiae are inviable, but can be complemented with either a wild-type rat PDI gene or a mutant gene coding for CGHS PDI (shufflease). In contrast, pdi1 delta yeast can...

We have studied the electronic properties of conjugated and saturated dithiol molecules sandwiched between two Au~111! electrodes using first principles density functional calculations with a slab geometry. Relaxation of the molecule/surface adsorption geometry as well as the extended character of the metal electrode states are fully taken into account by our approach. Investigated quantities i...

A 5’-deoxyadenosylcobalamin-agarose adsorbent has been prepared for the purification by affinity chromatography of enzymes which require 5’-deoxyadenosylcobalamin as a coenzyme. The synthesis involved the covalent attachment of cyanocobalamin to agarose through a 12 carbon chain. This hydrocarbon chain was attached to the corrin nucleus by reacting diaminododecane with cyanocobalamin e-carboxyl...

Two new dithiolene ligand precursors, containing fused TTF and alkyl thiophenic moieties 3,3'-{[2-(5-(tert-butyl)thieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-diyl]bis[sulfanediyl]}dipropanenitrile (α-tbtdt, 1), and 3,3'-{[2-(5-methylthieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-diyl]bis[sulfanediyl]}dipropanenitrile (α-mtdt, 2), were synthesized and characterized. The electroch...

The asymmetric unit of the title compound, (C(13)H(11)Cl(2)N(2))(2)[Ni(C(4)N(2)S(2))(2)], contains one-half of a centrosymmetric [Ni(mnt)(2)] anion (where mnt is maleonitrile-dithiol-ate or 1,2-dicyano-1,2-ethyl-enedithiol-ate) and an (E)-1-(3,4-dichloro-benzyl-ideneamino)-4-methyl-pyridinium cation. In the anion, the coordination around the Ni atom is a distorted square. In the cation, the aro...

The asymmetric unit of the title compound, [Fe4(C6H6O4S2)2(C10H15)2S4]PF6, contains two different complex cations and two PF6 (-) anions. The two complex cations have similar conformations with the butterfly-like Fe4S4 core surrounded by two penta-methyl-cyclo-penta-dienyl ligands and the S atoms of two dithiol-ate ligands. In each Fe4S4 core, there are four short Fe-Fe and two long Fe⋯Fe conta...