Two novel heteropolyoxomolybdate [XMo₈O31]n- (X = Ge(1) or P(2)) manganese carbonyl derivatives [(CH₃)₄N]₆H₆{MnII(GeMo₈O31)[MnI(CO)₃]₂}₂·12H₂O (1) and [(CH₃)₄N]₄H₆{MnII(PMo₈O31)[MnI(CO)₃]₂}₂·14H₂O (2), have been successfully synthesized and characterized in the solid state by single crystal X-ray diffraction, IR and thermogravimetric analysis, and in solution by UV-Vis spectroscopy and electroc...

A solvent-free approach for the post-synthetic functionalisation of polyethylene with carbonyl groups exclusively is described using oxygen as oxidant, industrially-relevant benzoic acid being sole organic side product reaction.

In the structure of the title compound, C(13)H(15)NO(6)·0.5H(2)O, the water O atom lies on a twofold rotation axis. The methoxy-carbonyl-methyl and amino groups are essentially coplanar and the methoxy-carbonyl-methyl group makes a dihedral angle of 79.73 (10)° with the mean plane of the hydroxy-phenyl ring. The amino and methoxy-carbonyl-methyl groups are involved in an intra-molecular N-H⋯O h...

In the title compound, [Re(CF(3)COO)(CH(3)CN)(2)(CO)(3)], the Re atom has a distorted octa-hedral configuration. The two acetonitrile mol-ecules and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the trifluoroacetato ligand in the axial positions. The three carbonyl ligands are arranged in a fac configuration around the Re atom. T...

The electronic structure of the selectivity filter of KcsA K(+) channel is investigated by density functional theory (DFT/BLYP) and QM/MM methods. The quantum part includes the selectivity filter, which is polarized by the electrostatic field of the environment treated with the Amber force field. The details of the electronic structure were investigated using the maximally localized Wannier fun...

The title pyrrole derivative compound, C(12)H(17)NO(4), was synthesized from methyl 3-oxopenta-noate by a Knorr-type reaction and contains a pyrrole ring to which two diagonal alk-oxy-carbonyl groups and two diagonal alkyl substituents are attached. The methyl-carbonyl and ethyl-carbonyl substituents are approximately co-planar with the pyrrole ring, making dihedral angles of 5.64 (2) and 3.44 ...

Chalcones share some structural similarities with GW-1929, a highly-selective and potent agonist for peroxisome proliferator-activated receptor-gamma (PPARγ). In this study, we tested 53 structurally diverse chalcones to identify characteristics essential for PPARγ activation in a GAL4-based transactivation assay. This screen identified several novel chalcone agonists of PPARγ. Our results indi...

Catalytic decomposition of diazoacetylacetone, diazoacetoacetic, diazomalonic, and diazoacetic esters using dirhodium tetraacetate in the presence of isothiazol-3(2H)-one 1,1-dioxides and a number of N-(arenesulfonyl)carboxamides in solutions of methylene chloride or dichloroethane gives rise to O-alkylation of the imidic carbonyl groups by Rh(II)-carbenoids and the formation of O-alkylimidates...

Noncovalent interactions define and modulate biomolecular structure, function, and dynamics. In many protein secondary structures, an intimate interaction exists between adjacent carbonyl groups of the main-chain amide bonds. As this short contact contributes to the energetics of protein conformational stability as well as protein-ligand interactions, understanding its nature is crucial. The in...