stability of the ;-; stacking interactions in the substituted-coronene||cyclooctatetraene complexes wasstudied using the computational quantum chemistry methods (where || denotes ;–; stackinginteraction, and substituted-coronene is coronene which substituted with four similar x groups; x =oh, sh, h, f, cn, and no). there are meaningful correlations between changes of geometricalparameters and t...

A new catalytic approach for the synthesis of substituted quinolines via C-N and C-C bond formation using 2-haloaryl hydroxylamines and allylic C-H substrates is described. Fe-catalyzed allylic C-H amination followed by Pd-catalyzed intramolecular Heck-coupling and aerobic dehydrogenation deliver the valuable quinoline and naphthyridine heterocycles in good to excellent overall yields. In this ...

In the past years, Pd0-catalyzed C(sp3)−H activation provided efficient and step-economical methods to synthesize carbo- heterocycles via direct C(sp2)−C(sp3) bond formation. We report herein that a 1,4-Pd shift allows access N-heterocycles which are difficult build reaction. It is shown o-bromo-N-methylanilines undergo at N-methyl group, followed by intramolecular trapping C(sp2)−H or another ...

Replacement of precious noble metal catalysts with low-cost, non-noble heterogeneous catalysts for chemoselective reduction and reductive coupling of nitro compounds holds tremendous promise for the clean synthesis of nitrogen-containing chemicals. We report a robust cobalt-nitrogen/carbon (Co-N x /C-800-AT) catalyst for the reduction and reductive coupling of nitro compounds into amines and th...

We provide a coupling proof that the transposition shuffle on a deck of n cards is mixing of rate Cn log n with a moderate constant, C. This rate was determined by Diaconis and Shahshahani, but the question of a natural probabilistic coupling proof has been missing, and questions of its existence have been raised. The proof, and indeed any proof, requires that we enlarge the methodology of coup...

15N-Labeled ureido-4[1H]-pyrimidinones 4a and 5a were synthesized in order to investigate hydrogen bonding in the strongly hydrogen-bonded dimers in solution with intermolecular (2h)J(NN) coupling. Both direct-detection (15)N NMR and one-dimensional (15)N INADEQUATE (for smaller scalar coupling constants) were employed to determine the coupling constants. For dimers of 4 in CDCl(3), a temperatu...

An experimental and a theoretical study on the so far less investigated Cu(I) salt-catalyzed Hirao reaction of iodobenzene diarylphosphine oxides (DAPOs) revealed that Cu(I)Br or Cu(I)Cl is most efficient catalyst under microwave irradiation. The optimum conditions included 165 °C 1:2 molar ratio for DAPOs triethylamine. possible ligations were studied in detail. Bisligated P---Cu(I)---P (A), P...