A highly electrophilic cationic Pd(II) complex, [Pd(MeCN)4][BF4]2 (1), brings about the preferential activation of the B-H bond in ammonia-borane (NH3·BH3, AB). At room temperature, the reaction between 1 in CH3NO2 and AB in tetraglyme leads to Pd nanoparticles and formation of spent fuels of the general formula MeNHxBOy as reaction byproducts, while 2 equiv. of H2 is efficiently released per A...

The reaction of a Cp*Ir(iii) phosphoramidate complex with secondary amines gives amine, imine-bound Cp*Ir(iii) hydride complexes resulting from amine dehydrogenation. These well-characterized species could serve as models of relevant intermediates that have been proposed in catalytic amine dehydrogenation using related N,O-chelated Cp*Ir(iii) pyridonate complexes.

Cationic Pd(II) complexes catalyzed the dehydrogenation of ammonia borane in the most efficient manner with the release of 2.0 equiv of H(2) in less than 60 s at 25 degrees C. Most of the hydrogen atoms were obtained from the boron atom of the ammonia borane. The first step of the dehydrogenation reaction was elaborated using density functional theory calculations.

In this study, we have combined ultra-high vacuum (UHV) experiments and density functional theory (DFT) calculations to investigate ethanol (EtOH) dehydrogenation on Pd-Au model catalysts. Using EtOH reactive molecular beam scattering (RMBS), EtOH temperature-programmed desorption (TPD), and DFT calculations, we show how different Pd ensemble sizes on Au(111) can affect the mechanism for EtOH d...

The potential energy surface for the decomposition of CH3SiH2+ was studied by ub initio electronic structure theory. At the MP2/6-31G(d,p) level of theory, CH3SiH2+ is the only minimum energy structure on the SiCH5+ potential energy surface. Lower levels of theory reported that +CH2SiH3 was also a local minimum, about 40 kcal/mol higher in energy with only a small (ca. 1-2 kcdmol) banier for co...

A recent breakthrough in primary amine dehydrogenation by an oxidant-free process, and without any hydrogen acceptor, opens the possibility for RCH2NH2/RCN couples to be considered as potential hydrogen energy carriers. Both hydrogenation and dehydrogenation processes can be catalysed by ruthenium complexes under rather mild conditions. This emerging exciting approach could be the starting poin...

The synthesis, crystal structure and dehydrogenation performances of two new H-enriched compounds, Mg(BH4)2(NH3BH3)2 and Mg(BH4)2·(NH3)2(NH3BH3), are reported. Due to the introduction of ammonia ligands, the Mg(BH4)2·(NH3)2(NH3BH3) exhibits dramatically improved dehydrogenation properties over its parent compound.

Dehydrogenation of (partially) saturated heterocycles provides an important route to heteroaromatic compounds. A heterogeneous cobalt oxide catalyst, previously employed for aerobic oxidation of alcohols and amines, is shown to be effective for aerobic dehydrogenation of various 1,2,3,4-tetrahydroquinolines to the corresponding quinolines. The reactions proceed in good yields under mild conditi...

3-Methylindole (3 MI) is a selective pulmonary toxicant, and cytochrome P450 (P450) bioactivation of 3 MI, through hydroxylation, epoxidation, or dehydrogenation pathways, is a prerequisite for toxicity. CYP2F1 and CYP2F3 exclusively catalyze the dehydrogenation of 3 MI to 3-methyleneindolenine, without detectable formation of the hydroxylation or epoxidation products. It was not known whether ...

3-Methylindole (3 MI) is a selective pulmonary toxicant, and cytochrome P450 (P450) bioactivation of 3 MI, through hydroxylation, epoxidation, or dehydrogenation pathways, is a prerequisite for toxicity. CYP2F1 and CYP2F3 exclusively catalyze the dehydrogenation of 3 MI to 3-methyleneindolenine, without detectable formation of the hydroxylation or epoxidation products. It was not known whether ...