The energy interaction curves of a number of diatomic and polyatomic dication systems were calculated in order to study their energy-trapping properties. Generally, the ab initio complete active space multiconfiguration self-consistent field method was used in an extended valence + polarization basis set, with compact effective potentials replacing the core electrons. The diatomic dications include all ten possible binary combinations of oxygen, sulphur, selenium, and tellurium. O22+ shows the largest exothermicity, measured from equilibrium to the monocation combination asymptote, and highest barrier to dissociation. The calculated equilibrium bond length and harmonic vibrational frequency agree very well with experiment. The O22+, SO2+, SeO2+, and TeO2+ series show progressively decreasing exothermicities but similar barrier heights. The non-oxides, in contrast, show similar exothermicities but decreasing barriers with increasing size of the atom constituents. These trends are interpreted in terms of both valence bond curve-crossing and molecular orbital bonding models. The ozone dication, O32+, is found to have a number of low-lying singlet and triplet stationary state structures spanning near-linear to D3h2+ symmetries. Although the calculated exothermicity is even larger than for O22+, the barrier to O2+ + O+ dissociation is predicted to be low in each case. O22+ surrounded by six argon atoms to model an isolating environment shows increased equilibrium O–O bond length, decreased exothermicity, and increased barrier to dissociation, relative to the bare dication. O22+ flanked at each end by a perpendicularly oriented H2 molecule in a staggered conformation is obstructed from direct conversion to the water dimer dication by a high barrier. However, [(H2O)2]2+ dissociates smoothly from equilibrium to two water monocations with a large exothermicity but a small barrier. 相似文献
An internal aryl‐substituted ortho‐alkynylphenol and a similar aniline with stoichiometric amounts of N,N′‐bis(2,6‐diisopropylphenyl)imidazol‐2‐ylidene‐gold tosylate [(IPr)AuOTs] and triethylamine gave the aurated heterocycles as stable intermediates of the corresponding gold(I)‐catalysed hydrooxylation and hydroamination reactions. X‐ray crystal structure analyses of both products could be obtained. A similar internal alkyl‐substituted ortho‐alkynylphenol gave only the cycloisomerised product, no aurated intermediate could be detected. 相似文献
Type Ib synthetic diamonds were used as pulse-counting radiation detectors. Special ion-implanted contacts to the diamond were used. These contacts were shown to suppress the development of space charge within the diamond, and to cause no significant voltage drop across the contacts. An initial large γ-ray pre-irradiation dose markedly improved the pulse counting response of the diamond. It is suggested that this improvement is due to relevent and involved traps being filled to saturation by charge carriers whereas the same traps in an under-populated state actively inhibit the charge collection for pulse formation. The traps are depopulated by exposure to ambient light and, using this depopulation effect, the effective energy level of these involved traps was measured to be 2.2 eV. Shallow trapping levels are postulated and are believed to be responsible for the trapping of the carriers which gives rise to space charge effects. 相似文献
Synthesis of the core/shell-structured Fe3O4/Au nanoparticles by trapping Fe3O4 inside hollow Au nanoparticles is described. The produced composite nanoparticles are strongly magnetic with their surface
plasmon resonance peaks in the near infrared region (wavelength from 700 to 800 nm), combining desirable magnetic and plasmonic
properties into one nanoparticle. They are particularly suitable for in vivo diagnostic and therapeutic applications. The
intact Au surface provides convenient anchorage sites for attachment of targeting molecules, and the particles can be activated
by both near infrared lights and magnetic fields. As more and more hollow nanoparticles become available, this synthetic method
would find general applications in the fabrication of core–shell multifunctional nanostructures. 相似文献
Abstract The probability P of trapping of glass beads was measured for tilt rotating zone melting of camphor. P increased with increasing zone travel rate, increasing tilt angle, decreasing tube rotation, and increasing mass of beads. P also decreased dramatically with distance down the tube. This is attributed to increasing impurity content as the zone moves down the tube and by the changing shape of the freezing interface due to the diminished content of glass beads. Trapping was predominantly by periodic bands, indicating one or more catastrophic trapping mechanisms. 相似文献
This work demonstrates that the accurate control of the reaction parameters realized within microreactor systems allowed for a taming of the reactivity of thermally unstable intermediates such as haloalkyllithiums. The first example of effective external trapping of a reactive carbenoid such as the chloromethyllithium is described. By using microreactor systems, a continuous flow synthesis of chloro alcohols and chloro amines could be achieved with high yields. By controlling the residence time the highly reactive chloromethyllithium could be generated and reacted with electrophiles at temperatures much higher than in batch‐mode and without internal quenching. The developed continuous‐flow process matches the requirements for sustainability.
Attraction of Phyllophaga elenas to vaned bucket traps baited with the recently identified female-produced pheromone, L-isoleucine methyl ester (LIME), is efficient. Pheromone-baited vaned buckets with water to retain insects were more effective than buckets without vanes or plastic containers with the sides cut out. Pheromone-baited vaned bucket traps from which water was omitted required the addition of a funnel below the vanes to retain insects. Normally used light traps were about 10 times more effective than pheromone-baited vane bucket traps in capturing P. elenans. Over 95% of P. elenans were captured between 6:00 and 9:00 PM. The male–female ratio was 3–4:1 in both light and pheromone traps, and the ratio was relatively unchanged throughout the capture period. Most P. elenans were captured in the treed areas surrounding sugarcane fields. More P. elenans were captured in treed borders than in grassy borders of sugarcane fields. The effective radius of the pheromone-baited vaned bucket trap is between 5 and 15 m. 相似文献
A new technique has been developed to explore the characteristics and dynamics of the electrodynamic balance (EDB). It is demonstrated that by trapping a pair of microparticles, the electric field of and EDB can be characterized and particle stability can be investigated. The electric field in the neighborhood of the null-point was examined by comparing the oscillatory motion of the two-particle system with a theoretical analysis. In addition, the relevant balance constants were evaluated by five methods: (i) determination of the stabilization strength constant, C1, using measurements on two-particle arrays, (ii) determination of the levitation strength constant, C0, using measurements on single particles of known mass and charge, (iii) computation of C1 and C0 by solving the three-dimensional Laplace equation for the non-axisymmetric electrode system, (iv) computation of C0 using a ring charge simulation technique, and (v) determination of the ratio C1/C0 by measurements of the marginal stability limit. The results of the different methods are compared and shown to be consistent. 相似文献