Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory and the electron density difference maps were applied for characterizing the hydrogen bond patterns. The results suggest that the fluoride complex has a unique...

Stereoselective palladium-catalyzed Kumada-Corriu reactions of functionalized alkenyl halides and a variety of Grignard reagents, including those bearing β-hydrogen atoms and sensitive functional groups, can be carried out at room temperature using a new combination of reagents.

Phytoplankton (microalgae), seaweeds (macroalgae), higher plants and fungi produce halomethanes. Algae and fungi produce both methyl halides and polyhalomethanes, whereas plants are known to produce only methyl halides. Why these organisms produce halomethanes is a question frequently asked by chemists and biologists. This question implies that halomethanes have a function and have a selective ...

The conversion of the cellulose into 5-HMF would experience three steps, cellulose to glycose, glycose to fructose and fructose to 5-HMF. Chloride ion can break down the hydrogen bond in cellucose, chromium can catalyze the isomerization of glycose to fructose, and the high temperature is helpful to cyclohydration of fructose to 5-HMF. In this paper, the sawdust has been directly degraded i...

The regioselectivity on a cyclic thioamide group towards different electrophiles was studied on the model compound 4-methyl-1-thioxo-1,2,4,5-tetrahydro[1,2,4]triazolo [4,3-a]quinazolin-5-one 1. The examined compound 1 reacts with alkyl halides, amines in the presence of formaldehyde, acyl halides and compounds having activated double bonds to afford the N-substituted derivatives 2, 3 and 6. The...

A rotaxane host system containing a novel halogen bonding (XB) 5-iodo-1,2,3-triazole functionalised pyridinium motif, within its axle component, has been prepared via a ring closing metathesis reaction, using chloride as a template. Proton NMR titration experiments, in competitive 1 : 1 CDCl3-CD3OD solvent media, showed the XB rotaxane selectively bound halides over larger, more basic oxoanions...