The interaction between an electronically excited photocatalyst and an organic molecule can result in the genertion of a diverse array of reactive intermediates that can be manipulated in a variety of ways to result in synthetically useful bond constructions. This Review summarizes dual-catalyst strategies that have been applied to synthetic photochemistry. Mechanistically distinct modes of pho...

The cinchona alkaloids cinchonidine and cinchonine belong to the most efficient chiral modifiers for the noble metal-catalyzed enantioselective hydrogenation of C=O and C=C bonds. Under reaction conditions these modifiers are coadsorbed on the noble metal surface with hydrogen. Using density functional theory, we studied the effect of coadsorbed hydrogen on the adsorption mode of cinchonidine a...

The crystal structures of the 1:2 compounds of chloranilic acid (systematic name: 2,5-di-chloro-3,6-dihy-droxy-1,4-benzo-quinone) with 2-pyridone, 3-hy-droxy-pyridine and 4-hyroxypyridine, namely, bis-(2-pyridone) chloranilic acid, 2C5H5NO·C6H2Cl2O4, (I), bis-(3-hy-droxy-pyridinium) chloranilate, 2C5H6NO+·C6Cl2O42-, (II), and bis-(4-hy-droxy-pyridinium) chloranilate, 2C5H6NO+·C6Cl2O42-, (III), ...

The chemical oxygen iodine laser (COIL) is the only chemical laser based on the electronic transitions. It emits at 1315 nm on the transition between the spin-orbit levels of the ground state configuration of the iodine atom. Here near resonant energy transfer takes place from a singlet delta oxygen [O 2 (a 1 Δ)] molecule to an atomic iodine atom. The singlet delta oxygen molecules O 2 (a 1 Δ) ...

The title compound, C(19)H(18)N(4)O(4)S, exists as a zwitterion in the solid state, with nominal proton transfer from a phenol group to the imine N atom. The 2,3-dihy-droxy-benzaldehyde fragment is oriented at a dihedral angle of 35.51 (11)° to the adajacent aniline group and makes a dihedral angle of 76.99 (6)° with the 4,6-dimethyl-pyrimidin-2-amine group. Intra-molecular O-H⋯O and N-H⋯O hydr...

Density functional theory (DFT) calculations were carried out to study the reaction mechanism of the Suzuki-Miyaura rhodium-catalyzed hydroarylation of fullerene (C60) by phenylboronic acid in the presence of water. As found experimentally, our results confirm that addition of the phenyl group and the hydrogen atom in C60 occurs at the [6,6] bond. The rate-determining step corresponds to the si...

Crystals of the title adduct, C(10)H(8)N(2)·2C(3)H(3)NO(2), were obtained from a methanol/water solution of cyano-acetic acid and 4,4'-bipyridine at room temperature. In the crystal structure, cyano-acetic acid and centrosymmetric 4,4'-bipyridine mol-ecules are linked by O-H⋯N hydrogen bonds to form three-component supra-molecular adducts. The acidic H atom is almost midway between the O and N ...

In aqueous solutions, as in organic solvents, rhodium hydrides display the chemistry of one of the three limiting forms, i.e. {Rh(I)+ H+}, {Rh(II)+ H.}, and {Rh(III)+ H-}. A number of intermediates and oxidation states have been generated and explored in kinetic and mechanistic studies. Monomeric macrocyclic rhodium(II) complexes, such as L(H2O)Rh2+ (L = L1 = [14]aneN4, or L2 = meso-Me6[14]aneN...

To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner’s REBO potential which we proposed to deal with chemical reaction. As the simulation model, we prepared more realistic physical system, which is composed of 160 incident hydrogen atoms and ten graphene...