Intermolecular interaction-directed conformations of bridged bis(1,4-piperazine-2,5-diones)

A facile synthesis of novel herbicidal 1-phenyl-piperazine-2,6-diones.

Novel 1-phenyl-piperazine-2,6-diones were prepared by a new facile synthetic route using methyl N-substituted iminomonoacetate as starting material. The structures of these compounds were established by (1)H-NMR, (13)C-NMR and GC/MS. 2-(4-Chloro-5-cyclo-pentyl-oxy-2-fluorophenyl)-tetrahydro-2H-pyrido-[1,2-a]-pyrazine-1,3-(4H,6H)-dione displayed the greatest herbicidal activity.

IRIS: intermolecular RNA interaction search.

Here we present IRIS, a method for prediction of RNA-RNA interactions that is based on dynamic programming and extends current RNA secondary structure prediction approaches. Using this method we have found a number of interesting refinements to the structures of RNA-RNA complexes that have been studied previously and predicted novel targets for several known regulatory RNAs in E. coli. The comp...

Intermolecular interaction in tetramethylurea solutions

DFT study of the intermolecular interaction of 3,4-dinitropyrazole (DNP) and H2O

In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...

Asymmetric Palladium-Catalyzed Directed Intermolecular Fluoroarylation of Styrenes

A mild catalytic asymmetric direct fluoro-arylation of styrenes has been developed. The palladium-catalyzed three-component coupling of Selectfluor, a styrene and a boronic acid, provides chiral monofluorinated compounds in good yield and in high enantiomeric excess. A mechanism proceeding through a Pd(IV)-fluoride intermediate is proposed for the transformation and synthesis of an sp(3) C-F bond.