Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure...

The kinetics of water exchange across the membrane of class II chloroplasts has been studied by two NMR methods. Both methods utilize Dy(en)3+ (en = ethylenediamine) to induce a transmembranal chemical shift the order of 40 Hz in the water proton resonance. The shift reagent is impermeant to the chloroplast membrane, inert as a redox reagent, soluble at millimolar concentrations at neutral pH, ...

Aromaticity in novel cyclic all-pnictogen heterocyclic anions, P2N3(-) and P3N2(-), and in their heavier analogues is studied using quantum mechanical computations. All geometrical parameters from optimized geometry, bonding, electron density analysis from quantum theory of atoms in molecules, nucleus-independent chemical shift, and ring current density plots support their aromaticity. The arom...

A new NMR experiment which allows a measurement of the chemical shift anisotropy (CSA) tensor under magic angle spinning (MAS) is described. This correlates a fast MAS spectrum in the omega2 dimension with a sideband pattern in omega1 in which the intensities mimic those for a sample spinning at a fraction of the rate omega r/N, and these sidebands result from an amplification by a factor N of ...

In the recent work by Khatua et al. (Khatua, S.; Roy, D. R.; Bultinck, P.; Bhattacharjee, M.; Chattaraj, P. K. Phys. Chem. Chem. Phys.2008, 10, 2461-2474) the synthesis and structure of a fac-trioxo molybdenum metalloligand and its sodium complex containing 1D hexagonal chains of sodium ions was reported. In the same paper, the aromaticity of hexagonal Na clusters was quantified by means of the...

This work introduces a new local aromaticity measure, defined as the mean of Bader's electron delocalization index (DI) of para-related carbon atoms in six-membered rings. This new electronic criterion of aromaticity is based on the fact that aromaticity is related to the cyclic delocalized distribution of pi-electrons. We have found that this DI and the harmonic oscillator model of aromaticity...

Consideration of the well-known very stable icosahedral B12H12(2-) as a three-dimensional analogue of benzene was extended by the recent synthesis of the biicosahedral B21H18(-) as a three-dimensional analogue of naphthalene. The preferred structures of metallaboranes derived from B21H18(-) have now been examined by density functional theory. The isoelectronic species CpNiB20H17 and CpCoCB19H17...

The electron delocalization of benzene (C6H6) and hexafluorobenzene (C6F6) was analyzed in terms of the induced magnetic field, nucleus-independent chemical shift (NICS), and ring current strength (RCS). The computed out-of-plane component of the induced magnetic field at a distance (r) greater than or equal to 1.0 Å above the ring center correlates well (R (2)>0.99) with the RCS value. Accordi...

The synergy of aromatic gain and hydrogen bonding in a supramolecular polymer is explored. Partially aromatic bis(squaramide) bolaamphiphiles were designed to self-assemble through a combination of hydrophobic, hydrogen-bonding, and aromatic effects into stiff, high-aspect-ratio fibers. UV and IR spectroscopy show electron delocalization and geometric changes within the squaramide ring indicati...