Molecular Mimics of Heterogeneous Metal Phosphides: Thermochemistry, Hydride‐Proton Isomerism, and HER Reactivity

Au10-: isomerism and structure-dependent O2 reactivity.

Structure isomers of the Au(10)(-) cluster and their chemical reactivity with O(2) are studied using photoelectron spectroscopy under different experimental conditions. In addition to the global minimum triangular D(3h) structure, at least three low-lying isomers (X', X'', and X''') are observed distinctly using argon tagging and O(2) titration. The D(3h) structure has a very high electron affi...

Quantitative computational thermochemistry of transition metal species.

The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (+/-1 kcal mol-1) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species. The training set includes a variety of metals, ligands, and bonding types. Using the correlation consistent basis sets...

Molecular structure and reactivity of the Group V metal oxides

The physical, electronic and reactivity properties of bulk and supported Group V metal oxides (V, Nb, Ta and Db) were compared at the molecular level. Dubnium is a very short-lived element, ∼60 s, whose properties have not been extensively studied, but can be predicted from knowledge of the other members of the Group V metal oxides. Bulk V2O5 possesses platelet morphology with the active surfac...

Metal-Dependent SOD Mimics

Superoxide dismutase is an important antioxidant to control the free radical reactions related to superoxide generated in biological system. However, its large molecule and short lifespan in vivo limit its clinical use. Extensive studies have been carried out to find the suitable SOD-mimics to substitute it. In order to acts as SOD mimics, a compound should be non-toxic, stable, easy to reach i...

Theoretical studies of the first-row transition metal phosphides