Fragmentation pathways of metopimazine and its metabolite using ESI‐MSn,HR‐MS and H/D exchange

Metopimazine (MPZ) is a phenothiazine derivative used to prevent emesis during chemotherapy where few structural analysis of the aforementioned compound have been described in the literature. Thus, this work reports, for the first time, the detailed study of fragmentation pathways of MPZ and its metabolite (AMPZ) using electrospray ionization (EI) with multistage mass spectrometry (ESI‐MSⁿ) in positive‐ion mode. The structures of 21 product ions were identified and their accurate masses were determined using high resolution mass spectrometry (HRMS) experiments. Characteristic product ions of these two phenothiazine derivatives are more particularly displayed along with differences between their relative abundances and their structures checked by H/D exchange experiments. Copyright © 2010 John Wiley & Sons, Ltd.     

Strong donor-acceptor couplings in a special pair-antenna model

A special pair model composed of two cofacial zinc porphyrins (acceptor) linked to a free base (donor) acts as an energy transfer dyad. Despite the absence of conjugation, ππ*/charge transfer excited states and ultrafast energy transfer (～5 ps) are noted.     

Phebaclavin I, a novel 3-prenylated coumarin, and trichoclin acetate, a new natural furocoumarin, from the aerial parts of Phebalium aff. tuberculosum (Rutaceae)

Phebaclavin I, a novel 3-prenylated coumarin, was isolated from the aerial parts of Phebalium aff. tuberculosum (Rutaceae) together with five known related compounds, Phebaclavin A, B, D, G, H. The structure of phebaclavin I was established by spectroscopic methods. Several other known coumarins were obtained, including trichoclin acetate, a furocoumarin isolated for the first time from a natural source, but previously described from acetylation of trichoclin.     

Theoretical insights on O2 and CO adsorption on neutral and positively charged gold clusters

With the aim of understanding the elementary steps governing the oxidation of CO catalyzed by dispersed or supported gold nanoclusters, the adsorption of molecular species, such as O2 and CO, on model neutral and positively charged clusters (Au(n)(m+) n = 1, 9, and 13; m = 0, 1, and 3) has been studied using an ab initio approach. The computed structural and thermodynamic data related to the binding process show that molecular oxygen interacts better with neutral clusters, acting as an electron acceptor, while CO more strongly binds to positively charged species, thus acting as an electron donor.     

The nonlinear Schrödinger equation with a potential

We consider the cubic nonlinear Schrödinger equation with a potential in one space dimension. Under the assumptions that the potential is generic, sufficiently localized, with no bound states, we obtain the long-time asymptotic behavior of small solutions. In particular, we prove that, as time goes to infinity, solutions exhibit nonlinear phase corrections that depend on the scattering matrix associated to the potential. The proof of our result is based on the use of the distorted Fourier transform – the so-called Weyl–Kodaira–Titchmarsh theory – a precise understanding of the “nonlinear spectral measure” associated to the equation, and nonlinear stationary phase arguments and multilinear estimates in this distorted setting.     

Solvent effects on model telechelic polymers

A theory to predict the competition between intermolecular and intramolecular hydrogen bonding is extended to mixtures and applied to a model telechelic mixture. The theory is tested by comparing with simulation results for a mixture of fully flexible linear chains that can associate in a hydrogen bonding solvent. The simulation model for the telechelic is a flexible linear tetramer hard sphere chain with two hydrogen bonding sites, one on each terminal segment. The solvent is modelled as a hard sphere with four tetrahedrally arranged hydrogen bonding sites. The solvent is seen to affect the ability of the solute to bond intermolecularly and intramolecularly. The extent of hydrogen bonding and thermodynamic properties of the system were studied using Monte Carlo simulation and compared with predictions from a new statistical mechanics based theory for mixtures. Agreement of simulation and theory is good over the range of densities, temperatures and compositions studied.     

Continuous variable quantum cryptography using coherent states

We propose several methods for quantum key distribution (QKD) based on the generation and transmission of random distributions of coherent or squeezed states, and we show that they are secure against individual eavesdropping attacks. These protocols require that the transmission of the optical line between Alice and Bob is larger than 50%, but they do not rely on "sub-shot-noise" features such as squeezing. Their security is a direct consequence of the no-cloning theorem, which limits the signal-to-noise ratio of possible quantum measurements on the transmission line. Our approach can also be used for evaluating various QKD protocols using light with Gaussian statistics.