In this work, hydrogen-bonding interactions between apigenin and water/ethanol were investigated from a theoretical perspective using quantum chemical calculations. Two conformations of apigenin molecule were considered in this work. The following results were found. (1) For apigenin monomer, the molecular structure is non-planar, and all of the hydrogen and oxygen atoms can be hydrogen-bonding...

The title compound, C 6 H 8 N 2 O 4 , a new derivative of isoxazole, has been synthesized and structurally characterized. crystal structure shows the molecule to be almost planar (r.m.s. deviation for non-hydrogen atoms = 0.029 Å), this conformation being supported by an intramolecular N—H...O hydrogen bond. In extended structure, molecules are linked bonds into chains propagating along [010].

The hydrogen-disordered structure of ice, Ic, makes it difficult to analyze the vibrational normal modes in far-infrared region (i.e., molecular translation band). To clarify origin energy-splitting hydrogen bond vibrations this area, a 64-molecule supercell was constructed and calculated using first-principles density functional theory. results were good agreement with inelastic neutron scatte...

Density functional theory has been used to study the interaction of molecular and atomic hydrogen with ~5,5! and ~6,6! single-wall carbon nanotubes. Static calculations allowing for different degrees of structural relaxation are performed, in addition to dynamical simulations. Molecular physisorption inside and outside the nanotube walls is predicted to be the most stable state of those systems...

Indanol is most stable molecule it’s stabilized by internal hydrogen bonding, which exists between the hydroxyl hydrogen and the π–cloud of the benzene ring. A comprehensive ab initio calculation using the DFT/ 6-31+G (d) level theory showed that 2-bromo1-Indanol can exist in eight possible conformations, which can interchange through the OH group on the five-membered ring. Density functional t...

The process of water's evaporation at its liquid/air interface has proven challenging to study experimentally and, because it constitutes a rare event on molecular time scales, presents a challenge for computer simulations as well. In this work, we simulated water's evaporation using the classical extended simple point charge model water model, and identified a minimum free energy path for this...