Ultrasensitive visual detection of hydrazine hydrate using a Au nanoparticles-based colorimetric sensing system (ANCSS) is reported for the first time, which is based on the hydrogen bonding recognition and the modality change of hydrogen bonding from "linear" (simple hydrogen bond interactions) to "nonlinear" (a complicated hydrogen bond network) between as-modified Au nanoparticles (Au NPs).

Molecular dynamics (MD) simulations combined with water-water H-bond angle analysis and calculation of solvent accessible surface area and approximate free energy of solvation were used to determine the influence of hydroxyl orientation on solute hydration and surrounding water structure for a group of chemically identical solutes-the aldohexopyranose sugars. Intramolecular hydrogen bond cooper...

The interaction of DPPA which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of DPPA .In this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. Thetheoretical NMR shielding tensor of some imported atoms were also reported.

antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. on account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. all geometry structures were optimized by m...

The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...

The formation constants of the species formed in the systems fr + glycine + dioxovanadium(V) + and H+ + glycine have been determined in aqueous solutions of methanol at 25 °C and constant ionicstrength, using spectrophotometric and potentiometric techniques. It was shown thatdioxovanadium(V) forms two mononuclear 1 : land 1:2 complexes with glycine. The formationconstants in various media were ...

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...

In the title compound, C(11)H(12)N(4)OS, an intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, the mol-ecules form a helical chain along the a axis through an N-H⋯O hydrogen bond. These chains are extended by an N-H⋯S hydrogen bond and a C-H⋯π inter-action into a three-dimensional network.

We study hydrogen-bond dynamics in liquid water at low temperatures using molecular dynamics simulations. We analyze the dynamics using energetic and geometric definitions of a hydrogen bond, and employ two analysis methods: (i) a history-dependent correlation function, related to the distribution of bond lifetimes, and (ii) a history-independent correlation function. For method (i) we find an ...

In this study, we have determined the structure of a medicinally important molecule saligenin (2-hydroxybenzyl alcohol) using UV, IR and microwave absorption spectroscopy in a supersonic jet combined with ab initio calculations. The structure of the only observed conformer of saligenin corresponds to the global minimum on the conformational surface. The observed structure is stabilized by an in...