Deep eutectic solvents (DES) have been proposed as phase-forming compounds of aqueous biphasic systems (ABS). However, due to DES nature and the high water content of the ABS, their nature and behavior remains controversial. ...

NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that ...

A series of closed H-bonded molecules that have (or not) delocalized bonds were studied. The dependence of both NMR spectroscopic parameters σ and J-couplings, and also the energy stability of such molecules with H-bond ...

This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single ...

The structure of the complex (PHL)2S. HN(C6H5)2 has been determined by single-crystal X-ray diffraction methods. The compound crystallizes in the triclinic system, space group P 1, with unit cell dimensions a = 896. 1, b ...

B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ...

Infrared spectroscopy in the gas phase was used to study the formation reaction of the CH⋯O hydrogen bonding complex involving the CH group of trifluoromethane, as a hydrogen donor, and the carbonyl group of methyl acetate, ...

A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluated in supermolecular ...

The title mononuclear complex, [Nd(C5H3N2O3)3(H2O)3] - 3H2O, consists of an NdIII cation, three 2,4-dioxo-1,2,3,4- tetrahydropyrimidine-5-carboxylate ligands and three aqua ligands forming the neutral complex molecule, ...