Frequency shifts and interaction strength of model hydrogen-bonded systems: new NBO and QTAIM characteristics

An innovative theoretical study of intermolecular properties of standard hydrogen-bonded complexes of H₂O···HCF₃, NH₃···HCF₃, H₂O···HF, and NH₃···HF is presented in this work. Several computational strategies were used, so initially the MP2/6-311++G(d,p) level of theory was applied to determine the optimized geometries by which the structural parameters, electronic properties, and the stretch vibration modes of these systems were examined. By taking into account the infrared spectrum analysis, the frequency shifted either to the red- or blue-region is the principal interpretation upon formation of intermolecular complexes. Due to this, the analysis of the interaction strengths corroborates with these vibration behaviors, and besides, the Natural Bond Orbital calculations revealed systematic changes in the percentage of the s and p orbitals, by which the stretch deformations on the proton donors (HF and HCF₃) could be understood. In advance, it was quoted the appearing of intermolecular covalence in these complexes, and this event could be theoretically discovered through the topological computations based on the Bader's Quantum Theory of Atoms in Molecules.     

Novel active noise-reducing headset using earshell vibration control

Active noise-reducing (ANR) headsets are available commercially in applications varying from aviation communication to consumer audio. Current ANR systems use passive attenuation at high frequencies and loudspeaker-based active noise control at low frequencies to achieve broadband noise reduction. This paper presents a novel ANR headset in which the external noise transmitted to the user's ear via earshell vibration is reduced by controlling the vibration of the earshell using force actuators acting against an inertial mass or the earshell headband. Model-based theoretical analysis using velocity feedback control showed that current piezoelectric actuators provide sufficient force but require lower stiffness for improved low-frequency performance. Control simulations based on experimental data from a laboratory headset showed that good performance can potentially be achieved in practice by a robust feedback controller, while a single-frequency real-time control experiment verified that noise reduction can be achieved using earshell vibration control.     

Phosphinoferrocenylaminophosphines as novel and practical ligands for asymmetric catalysis

[structure: see text] A new series of ligands with a novel phosphine-aminophosphine ligation design as depicted in structure 1 has been prepared on a ferrocenylethyl backbone. These BoPhoz ligands of structure 2 have afforded exceedingly high activity and enantioselectivity in the rhodium-catalyzed asymmetric hydrogenation of dehydro-alpha-amino acid derivatives, itaconic acids, and alpha-ketoesters. These air-stable ligands are readily prepared from cost-effective and non-pyrophoric intermediates.     

Unnatural parity levels populated in the 16O(6Li,d)20Ne reaction

The ¹⁶O(⁶Li, d)²⁰Ne reaction to the 2^?, 4.97 MeV, 3^?, 5.63 MeV, and 4^?, 7.01 MeV members of the K^π = 2^? band has been studied. Angular distributions were measured at 32 MeV from 7.5° to 145° (lab). Excitation functions were measured at 15° (lab) and 145° (lab) from 31 to 33 MeV and 31.75 to 32.5 MeV, respectively. Results of multi-step and compound nuclear calculations are compared to the data. At this incident energy, both mechanisms appear to contribute to the population of the unnatural parity levels.     

Complete modal decomposition for optical waveguides

Virtually all electromagnetic waveguiding structures support a multiplicity of modes. Nevertheless, to date, an experimental method for unique decomposition of the fields in terms of the component eigenmodes has not been realized. The fundamental problem is that all current attempts of modal decomposition do not yield phase information. Here we introduce a noninterferometric approach to achieve modal decomposition of the fields at the output of a general waveguiding structure. The technique utilizes a mapping of the two-dimensional field distribution onto the one-dimensional space of waveguide eigenmodes, together with a phase-retrieval algorithm to extract the amplitudes and phases of all the guided vectorial modes. Experimental validation is provided by using this approach to examine the interactions of 16 modes in a hollow-core photonic-band gap fiber.     

Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation

We have recently proposed and demonstrated an approach that enables the acquisition of multidimensional nuclear magnetic resonance (NMR) spectra within a single scan. A promising application opened up by this new accelerated form of data acquisition concerns the possibility of monitoring in real time the chemical nature of analytes subject to a continuous flow. The present paper illustrates such potential, with the real-time acquisition of a series of 2D 1H NMR spectra arising from a mixture of compounds subject to a continuous liquid chromatography (LC) separation. This real-time 2D NMR identification of chemicals eluted minutes apart under usual LC-NMR conditions differs from the way in which LC-2D NMR has hitherto been carried out, which relies on stopped-flow modes of operations whereby fractions are first collected and then subject to individual, aliquot-by-aliquot analyses. The real-time LC-2D NMR experiment hereby introduced can be implemented in a straightforward manner using modern commercial LC-NMR hardware, thus opening up immediate possibilities in high-throughput characterizations of complex molecules.     

Control of multiple filamentation in air

In this Letter we provide what is believed to be the first experimental evidence of suppression of the number of filaments for high-intensity laser pulses propagating in air by beam astigmatism. We also show that the number, pattern, and spatial stability of the filaments can be controlled by varying the angle that a focusing lens makes with the axial direction of propagation. This new methodology can be useful for applications involving atmospheric propagation, such as remote sensing.     

Multiple filamentation induced by input-beam ellipticity

We provide what is to our knowledge the first experimental evidence that multiple filamentation (MF) of ultra-short pulses can be induced by input beam ellipticity. Unlike noise-induced MF, which results in complete beam breakup, the MF pattern induced by small input beam ellipticity appears as a result of nucleation of annular rings surrounding the central filament. Moreover, our experiments show that input beam ellipticity can dominate the effect of noise (transverse modulational instability), giving rise to predictable and highly reproducible MF patterns. The results are explained with a theoretical model and simulations.     

Carrier-envelope phase slip of ultrashort dispersion-managed solitons

The carrier-envelope phase slip of an ultrashort pulse circulating in a mode-locked Ti:sapphire laser is analyzed. The laser cavity is modeled by a dispersion- and nonlinearity-managed nonlinear Schr?dinger equation. The combined contributions to the phase slip induced by nonlinear phase and nonlinear dispersion are found to approach zero for strong dispersion maps. The dependence of the slip on third-order dispersion is found as well. The analytical results are verified using numerical simulations.     

Enhanced fusion-evaporation cross sections in neutron-rich 132Sn on 64Ni

Evaporation residue cross sections have been measured with neutron-rich radioactive 132Sn beams on 64Ni in the vicinity of the Coulomb barrier. The average beam intensity was 2 x 10(4) particles per second and the smallest cross section measured was less than 5 mb. Large sub-barrier fusion enhancement was observed. Coupled-channel calculations taking into account inelastic excitation significantly underpredict the measured cross sections below the barrier. The presence of several neutron transfer channels with large positive Q values suggests that multinucleon transfer may play an important role in enhancing the fusion of 132Sn and 64Ni.