When electron exchange is chemical exchange-assignment of 1H NMR spectra of paramagnetic cobalt(II)-2,2':6'2''-terpyridine complexes

Electron exchange between [Co(terpy)2]3+ and [Co(terpy)2]2+ can be monitored by 1H NMR exchange spectroscopy and allows the cobalt(II) spectra to be fully assigned.     

Ordering of hydrogen bonds in high-pressure low-temperature H2O

The near K-edge structure of oxygen in liquid water and ices III, II, and IX at 0.25 GPa and several low temperatures down to 4 K has been studied using inelastic x-ray scattering at 9884.7 eV with a total energy resolution of 305 and 175 meV. A marked decrease of the preedge intensity from the liquid phase and ice III to ices II and IX is attributed to ordering of the hydrogen bonds in the proton-ordered lattice of the latter phases. Density functional theory calculations including the influence of the Madelung potential of the ice IX crystal correctly account for the remaining preedge feature. Furthermore, we obtain spectroscopic evidence suggesting a possible new phase of ice at temperatures between 4 and 50 K.     

Local structure of isolated positively charged muonium as an analog for the hydrogen ion in p-type GaAs

We determine the local structure of isolated positively charged muonium (Mu+) in heavily doped p-type GaAs based on muon level crossing resonance and zero applied field muon spin depolarization data. These measurements provide the first direct experimental confirmation that Mu+, and by analogy H+, is located within a stretched Ga-As bond. The distances between Mu+ and the nearest neighbor Ga and As atoms are estimated to be 1.83 +/- 0.10 A; and 1.76 +/- 0.10 A, respectively. These results are compared to existing theoretical calculations on the structure of hydrogen in GaAs and additionally provide data on the induced electric field gradients.     

Muonium as a shallow center in GaN

A paramagnetic muonium (Mu) state with an extremely small hyperfine parameter was observed for the first time in single-crystalline GaN below 25 K. It has a highly anisotropic hyperfine structure with axial symmetry along the <0001> direction, suggesting that it is located either at a nitrogen-antibonding or a bond-centered site oriented parallel to the c axis. Its small ionization energy (相似文献   

High-frequency acoustic emissions generated by a 20 kHz sonochemical horn processor detected using a novel broadband acoustic sensor: a preliminary study

This paper describes the application of a novel broadband acoustic sensor to evaluating the acoustic emissions from cavitation produced by a typical commercial 20 kHz sonochemical horn processor. Investigations of the reproducibility of the processor, and of the variation in cavitation emissions as a function of output setting and sensor location are described, and resulting trends discussed in terms of the broadband integrated power in the megahertz frequency range. Companion studies with a conventional membrane hydrophone have illustrated for the first time that cavitation emissions produced by a sonochemical horn processor can extend to frequencies beyond 20 MHz, and the sensor shows that significant nonlinearity can be seen in measured cavitation activity with increasing nominal output power.     

Ultracompact biochemical sensor built with two-dimensional photonic crystal microcavity

We report an experimental demonstration of an ultracompact biochemical sensor based on a two-dimensional photonic crystal microcavity. The microcavity, fabricated on a silicon-on-insulator substrate, is designed to have a resonant wavelength (lambda) near 1.5 microm. The transmission spectrum of the sensor is measured with different ambient refractive indices ranging from n = 1.0 to n = 1.5. From observation of the shift in resonant wavelength, a change in ambient refractive index of delta(n) = 0.002 is readily apparent. The correspondence between absolute refractive index and resonant wavelength agrees with numerical calculation to within 4% accuracy. The evaporation of water in a 5% glycerol mixture is also used to demonstrate the capability for in situ time-resolved sensing.     

Preparation and characterization of a poled nanocrystal and polymer composite PbTiO3/PEKc film for electro-optic applications

Composite thin films of PbTiO₃ nanocrystals and high-transparency PEKc polymer for applications in electro-optical devices were prepared using the spin coating technique. The size of the PbTiO₃ nanocrystals was estimated to be 30–40 nm using a transmission electron microscope. The transmission technique, a simple method for measuring the electro-optic coefficients of poled composite polymer films was developed. The electro-optic coefficient γ₃₃ of poled PbTiO₃/PEKc composite polymer films was measured to be 18.34 pm  V^-1 at 633 nm under room temperature. The index at 633 nm and the dielectric constant at 100 kHz under room temperature were determined to be 1.65248 and 7.32, respectively. The figure of merit F₂=n⁷γ²/ε was estimated to be 1546, showing very good electro-optical properties. Received: 5 February 2002 / Accepted: 12 March 2002 / Published online: 19 July 2002 RID="*" ID="*"Corresponding author. Fax: +852/2788-7791, E-mail: eeytc@cityu.edu.hk     

Efficient generation,storage, and manipulation of fully flexible pharmacophore multiplets and their use in 3-D similarity searching

Pharmacophore triplets and quartets have been used by many groups in recent years, primarily as a tool for molecular diversity analysis. In most cases, slow processing speeds and the very large size of the bitsets generated have forced researchers to compromise in terms of how such multiplets were stored, manipulated, and compared, e.g., by using simple unions to represent multiplets for sets of molecules. Here we report using bitmaps in place of bitsets to reduce storage demands and to improve processing speed. Here, a bitset is taken to mean a fully enumerated string of zeros and ones, from which a compressed bitmap is obtained by replacing uniform blocks ("runs") of digits in the bitset with a pair of values identifying the content and length of the block (run-length encoding compression). High-resolution multiplets involving four features are enabled by using 64 bit executables to create and manipulate bitmaps, which "connect" to the 32 bit executables used for database access and feature identification via an extensible mark-up language (XML) data stream. The encoding system used supports simple pairs, triplets, and quartets; multiplets in which a privileged substructure is used as an anchor point; and augmented multiplets in which an additional vertex is added to represent a contingent feature such as a hydrogen bond extension point linked to a complementary feature (e.g., a donor or an acceptor atom) in a base pair or triplet. It can readily be extended to larger, more complex multiplets as well. Database searching is one particular potential application for this technology. Consensus bitmaps built up from active ligands identified in preliminary screening can be used to generate hypothesis bitmaps, a process which includes allowance for differential weighting to allow greater emphasis to be placed on bits arising from multiplets expected to be particularly discriminating. Such hypothesis bitmaps are shown to be useful queries for database searching, successfully retrieving active compounds across a range of structural classes from a corporate database. The current implementation allows multiconformer bitmaps to be obtained from pregenerated conformations or by random perturbation on-the-fly. The latter application involves random sampling of the full range of conformations not precluded by steric clashes, which limits the usefulness of classical fingerprint similarity measures. A new measure of similarity, The Stochastic Cosine, is introduced here to address this need. This new similarity measure uses the average number of bits common to independently drawn conformer sets to normalize the cosine coefficient. Its use frees the user from having to ensure strict comparability of starting conformations and having to use fixed torsional increments, thereby allowing fully flexible characterization of pharmacophoric patterns.     

Quantitative analysis of bending efficiency in photonic-crystal waveguide bends at lambda = 1.55 mum wavelengths

Based on a photonic-crystal slab structure, a 60 degrees photonic-crystal waveguide bend is successfully fabricated. Its bending efficiency within the photonic bandgap is measured, and near 100% efficiency is observed at certain frequencies near the valence band edge. The bending radius is ~1mum at a wavelength of lambda~1.55mum . The measured eta spectrum also agrees well with a finite-difference time-domain simulation.