吩噻嗪衍生物EL材料的结构、光谱研究及量子化学计算

本文报道了吩噻嗪系列衍生物作为电致发光(EL)材料的结构表征、光谱性能及RHF/PM3系列方法的量子化学半经验计算,并比较了实验的UV-vis,IR,FL光谱与理论计算结果,所得到的理论结果与实验结果一致.从微观上分析了该系列衍生物的光谱性能,解释了它们的差异性.     

Spectroscopic and structural studies of a pulse discharge with a localized channel

The spectroscopic characteristics of various structural formations arising in a pulse discharge through a short capillary with centrally positioned electrodes were investigated. The axisymmetrical regions of the channel lying between the bright zones adjacent to the electrodes and the sections of the capillary not reached by the electrode flame were found to be of the greatest interest. The temperature in the axial portions of these regions reached 10⁵ °K. This makes them suitable sources for exciting lines of high-multiplicity ions of various elements at atmospheric pressure.In conclusion, the authors wish to express their since appreciation to M. A. El'yashevich for his interest in the study.     

A planar carbon allotrope with linear bipentagon-octagon and hexagon arrangement

A two-dimensional (2D) metallic carbon allotrope is proposed, which consists of linearly aligned bipentagon-octagon and hexagon rings in a planar sheet. The relatively high percentage of hexagon and the regular arrangement of the polygons make it energetically more favorable than most of other predicted 2D carbon allotropes. Phonon dispersions without negative frequencies also indicate its stability. Electronic structure calculations show that its metallic nature is mainly due to the atoms shared by the pentagon, hexagon and octagon. Its lattice thermal conductivity is only about one fifth of that of graphene. Armchair- and zigzag-edged nanoribbons of this structure are also studied. The former is metallic while the latter has a small band gap due to the spin-polarized edge states. The appropriate band gap and the significantly reduced thermal conductivity suggest potential applications in thermoelectricity.     

Spectroscopic and theoretical study in substituted N-phenoxyethylanilines

Infrared spectroscopic studies, assigned with the aid of density functional calculations, and ab initio theoretical calculations of N-(2-phenoxyethyl)aniline and their derivatives allow us to have an insight into the vibrational, geometrical and electronic properties of N-(2-phenoxyethyl)aniline, N-(2-(4-nitrophenoxy)ethyl)aniline, 4-methoxy-N-(2-(4-chlorophenoxy)ethyl) aniline, 4-methoxy-N-(2-(2-nitrophenoxy)ethyl)aniline and 4-bromo-N-(2-(2-bromo-4-chlorophenoxy)ethyl)aniline. Our calculations indicate that the gauche conformation around the (CH₂)₂ chain is the lowest-energy for all the molecules.We further investigated the vibrational behavior of N-(2-phenoxyethyl)aniline, N-(2-(4-nitrophenoxyethyl)aniline and 4-methoxy-N-(2-(4-chlorophenoxy)ethyl)aniline compounds at 300 and 77 K where several peaks corresponding to normal modes associated with the lineal chain showed reinforcement and loosening of their force constants. The peak corresponding to N–H stretching mode has been found dependent on their position and intensity upon the substituents and derivatives. We find that the splitting at 3413–3381 and 3403–3374 cm⁻¹ of the N–H band in the spectra of the NO₂ derivatives cannot be associated with the existence of a conformational equilibrium, but may be assigned to a free N–H and to a NH⋯O bonded form, respectively.An analysis of the Mulliken charges on the atoms that constitute the aliphatic chain of the different compounds shows a difference on the acidic capacity of the hydrogen atom attached to the nitrogen atom.     

Spectroscopic studies on aquatic angiosperm

Reflectance, transmittance and absorbance spectra were observed of Hydrobryum japonicum, a kind of Aquatic angiosperm, over the wavelength range from 300 to 780 nm. Three remarkable peaks were observed at 380, 430, and at 680 nm in the absorbance curve, which were assigned to the two pigments flavonoid and chlorophyll. The functions of these pigments of making photosynthesis inevitable for the botanical activity and of protecting the plant from the heat given by the sunlight were discussed.     

Spectroscopic factors and barrier penetrabilities in cluster radioactivity

The cold cluster decay model is presented in the framework of a dinuclear system concept. Spectroscopic factors are extracted from barrier penetrabilities and measured half-lives. The deformation of the light cluster and residual nucleus is shown to affect the nucleus-nucleus potential and decay characteristics. Half-lives are predicted for neutron-deficient actinides and intermediate-mass nuclei. The connection between spontaneous fission and cluster radioactivity is discussed.     

Spectroscopic studies of a flash X-ray discharge

By adjusting the crystal for reflection of a wavelength corresponding to a voltage higher than the initial one applied on the storage capacitor, it has been found from oscillographical recording of the detector output signal as well as thedI? waveform from the discharge, that mostly X-radiation of high intensity and short duration was produced during intervals characterized by decreasing discharge current. The results obtained is in accordance withHändel's theory that a pincheffect acts in the flash X-ray discharge, and as a result of this, a voltage increase across the flash tube electrodes.     

Three impurity cluster in a diatomic linear chain

The modes of vibration of a three impurity cluster in a diatomic linear chain is studied. The configuration of the three impurity atoms is such that two of these go into next nearest neighbour sites in one of the sub-lattices whereas the third occupies the central in between site in the other sub-lattice. New local, gap and inband modes are seen to exist, besides the ones corresponding to the impurity pairs. A new feature which appears is that the frequencies of some of the pair modes remain totally unaffected in the presence of the third impurity atom.     

痂囊腔菌素A与肌红蛋白相互作用的光谱研究

研究了痂囊腔菌素A(EA)与肌红蛋白(Mb)的相互作用.通过紫外-可见吸收光谱研究发现痂囊腔菌素A与肌红蛋白在避光与光照两种条件作用模式存在明显差异;痂囊腔菌素A对肌红蛋白的内源荧光有猝灭作用,形成了新的配合物,属于静态猝灭;热力学计算结果表明痂囊腔菌素A与肌红蛋白之间以疏水作用力结合.同步荧光光谱研究了痂囊腔菌素A对...     

Realization and characterization of a two-photon four-qubit linear cluster state

We report on the experimental realization of a four-qubit linear cluster state via two photons entangled both in polarization and linear momentum. This state was investigated by performing tomographic measurements and by evaluating an entanglement witness. By use of this state we carried out a novel nonlocality proof, the so-called "stronger two observer all-versus-nothing" test of quantum nonlocality.     

Spectroscopic structure and mass determination of plasma cluster accelerated by a coaxial gun

In this paper the structure of air cluster by spectral line intensities is determined on the base of an unstationary collisional-radiative model. The ratio of filling gas and admixtures is stated. The dependence of cluster mass on the time delay of discharge after admitting of filling gas is calculated at known electron density and cluster volume.     

Spectroscopic studies of a plasma temperature and radiation standard based on a wall-stabilized arc

The absolute determination of the axial temperature (12,000 K ≤ T ≤ 14,500 K, 0.9×10²³ m^-3 ≤ N_e ≤2.5×10^-3 m^-3 of a 3 mm bore wall-stabilized arc operating in argon at 1.75×10⁵ Pa is described using spectroscopic techniques both in the visible and vacuum u.v. spectral regions. Computer simulation techniques to predict the line wing correction for the A(I) line at 430 nm and a detailed study of sources of systematic error have been applied. The reproducibility of the temperature results and the establishment of LTE demonstrates the suitability of the source as a plasma temperature and radiation standard. A detailed study of the Stark broadening of H_β and the comparison of the experimental profiles with the theories of Kepple and Griem and Vidal, Cooper and Smith has shown the former giving N_e values some 11% lower and the latter 1% higher than the pure argon diagnostics at N_e ? 2 × 10²³ m^-3. New values for the argon transition probabilities of two lines and continuum factors at two wavelengths are presented.     

Dynamics and stability of a linear cluster of spherical magnetic nanoparticles

Magnetic particles freely moving in a fluid may organize themselves into dense phases, bulk clusters, or linear chains. The dynamics of particles forming a chain is analyzed theoretically taking into account the magnetic dipole interaction as well as the Van der Waals molecular interaction. The vibrational spectrum has two branches (the magnetic branch associated with the rotation of the magnetic moment of a particle and the elastic branch associated with the displacement of particles). In the case of particles with constant mass density and magnetic moment, which is interesting for applications, these two modes are in fact independent; i.e., the effects of mode hybridization are weak. However, these effects can be manifested for hollow particles. From analysis of the vibrational spectrum, the criterion for the chain stability to a transition to a denser phase is established.     

Spectroscopic studies of atmospheric interest on NO and NO

In recent years, high-resolution photoelectron spectroscopy and ab initio calculations have considerably revised and enlarged the understanding of the electronic structure of the NO and NO⁺ molecules. The experimental potential energy curves for the different electronic states of atmospheric interest molecules like NO and NO⁺ are constructed by using the Rydberg-Klein-Rees method as modified by Vanderslice et al. The ground state dissociation energies are determined by curve fitting technique using the five parameter Hulburt-Hirschfelder (H-H) function. The estimated dissociation energies are 6.381 and 10.693 eV for NO and NO⁺, respectively. These values are in good agreement with the literature values. The r-centroids and Franck-Condon factors (FC Factors) for the band system of B²Π_r-X²Π of NO and a³Σ⁺-X¹Σ⁺, A¹Π-X¹Σ⁺ of NO⁺ molecules have been calculated employing an approximate analytical methods of Jarmain and Fraser, and Nicholls and Jarmain. The absence of the bands in these systems is explained.     

若干具有[（PO4）4Mo6^VO15]^12^-簇骼的化合物的光谱研究

Five novel organic-molybdenum phosphates with [(PO4)4Mo6(V)O15]12- cluster, Na x (H4TETA)3 x (H3O)5 x {Zn[(HPO4)2(PO4)2Mo6O15]2} (2), (H2en)7 x (H3O)4 x {Cu[(HPO4)2(PO4)2Mo6O15]2} x H2O (3), (H3DETA)2 x (H3O)3 x {Co0.5[(HPO4)2(PO4)2Mo6O15]} x H2O (4), [Co(H3TETA)]2{Co0.5[(HPO4)(PO4)3Mo6O15] x 3.5H2O (5) and (H3DETA) x (H3O)4 x {Co1.5 [(HPO4)2(PO4)2Mo6O15]} x 0.5H2O (6), have been synthesized. The relationship between their properties and structures was studied by using FTIR, NIR FT-Raman, UV-Vis DRS and fluorescence etc. In these compounds, every two [(PO4)4Mo6O15] clusters are coordinated by a metal atom to form a {M[(PO4)4Mo6O15]2} dimer. In compound 2, 3 and 4, {M[(PO4)4Mo6O15]2} dimers are hydrogen-bonded by the organic molecules and water molecules to form a three-dimensional expended framework, respectively. In compound 5 and 6, {Co[(PO4)4Mo6O15]2} dimers are coordinated by [Co(H3TETA)] groups and [CoO4] tetrahedra to form a network, respectively. These characteristic vibrational frequencies of the molybdenum phosphates are related to the structure of these compounds. Three characteristic bands in UV-Vis DRS spectra of these compounds have to be attributed to the absorptions of O(d) --> Mo, O(mu) --> Mo and O --> M charge transfer, respectively. These compounds exhibit strong fluorescence emission bands at about 410 nm when excited by 240 nm, which are caused by O(mu) --> Mo charge transfer.     

Experimental and theoretical studies on a double-pass C-band bismuth-based erbium-doped fiber amplifier

Performance of a Bismuth-based Erbium-doped fiber amplifier is experimentally and theoretically investigated using 1480 nm pumping with double-pass scheme. In the theoretical analysis, the rate and power propagation equations are solved to examine the optimum length for the C-band operation as well as the gain and noise figure characteristics. The calculated small signal gain is 38 dB with gain variation of less than 3 dB. The measured gain is 4 dB lower due to spurious reflections which were ignored in the theoretical analysis. At input signal power of 0 dBm, a gain of 14.5 dB is obtained experimentally with gain variation of less than 1 dB within the wavelength region from 1530 to 1565 nm. The noise figure is less than 12 dB within this region.