CNDO/2 Calculations of Hydrogen Bonding; Phenol- andp-Nitrophenol-Ammonia Systems

Hydrogen bonding in solid ammonia from ab initio calculations

We have carried out ab initio simulations on the ambient pressure phase I of solid ammonia, and on the high-pressure phase IV. Our plane-wave pseudopotential calculations yield very good agreement with existing structural data, lattice energies, and equations of state. We have also studied the tendency toward symmetrization of the hydrogen bonds at high pressures and find that, unlike pure ice,...

Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

Hydrogen bonding

molecules to evolve in the test tube. With the discovery of catalytic RNA, and advances in nucleic acid amplification techniques such as the polymerase chain reaction, it became possible to construct laboratory systems that allow the Darwinian evolution of functional RNA (and later DNA) molecules. This is not evolution based on natural selection, but rather directed evolution based on selection...

A novel copper(II) complex of a tripodal ligand with phenolate-phenol interligand, intramolecular hydrogen bonding.

A novel tripodal ligand with three different arms, viz., pyridine, phenol and an oxime and its copper(II) complex were synthesised. The X-ray crystal structure of the compound reveals that it is a dinuclear complex consisting of two copper(II) ions doubly bridged by two oximato groups in a trans arrangement. The complex contains unusual cis-axially coordinated phenolates as well as a novel inte...

Inter- and intramolecular hydrogen bonding in phenol derivatives: a model system for poly-L-tyrosine.

The ultrafast dynamics of solutions of phenol and two phenol derivatives--hydroquinone (1,4-benzenediol) and pyrocatechol (1,2-benzenediol)--have been studied with Optically Heterodyne-Detected Optical Kerr-Effect (OHD-OKE) spectroscopy. The solvents, methanol and acetonitrile, were selected to provide strong and weak solvent-solute hydrogen-bonding interactions, respectively, while pyrocatecho...