Proton-Template Synthesis of a П─Conjugated Macrocycle and Structure of its Ni_2(Ⅱ)—Complex

metol-free Robson -type macrocycle was synthesized for first time by proton-templation and from that the metal complexes were prepared.By X-ray study the structure of Ni(Ⅱ)-complex was characterized.

ab initio CALCULATION FOR THE ELECTRONIC STRUCTURE OF GaAs/Al_xGa_(1-x) As SUPERLATTICES: CONJUGATE GRADIENT APPROACH

The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.

Intersubband Third-Order Nonlinearities in a GaAs/AIGaAs Step Quantum Well Structure by Phase Conjugation Method

In this letter,we present the observation of phase conjugation at 9.27μm in a GaAs/AlGaAs multiple step quantum well structure.The response is caused by the nearly resonant intersubband transition.The magnitude of X^((3))determined by this phase conjugation method is about 8×10^(-5)esu and the phase conjugate reflectivityηis about 6×10^(-3)uncorrected for Fresnel reflections.

A STUDY ON THE STRUCTURAL EFFECT OF DOUBLE BRIDGES CONJUGATED SYSTEMS I.CARBONYL-IMINO SYSTEM

The struetural effect of the conjugative system(C)with carbonyl-imino bridges has been studied.The results show that:In the conjugated system(C),there is no electronic absorption peak attributable to the whole system,but there are three π-π* bands each nt which displays chacactecistics of its own independently.These indicate that the two bridges-carbonyl-and-imino-can block the tlanSmlSSion of the conjngative polarization of the whole system,so as to form three segments,this is verified by means of chemical synthesis and degradation.

ab initio CALCULATION FOR THE ELECTRONIC STRUCTURE OF GaAs/AlxGa1-x As SUPERLATTICES: CONJUGATE GRADIENT APPROACH

The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.

Conjugate Gradient Method to Solve Fluid Structure Interaction Problem

In this paper, we propose a method to solve coupled problem. Our computational method is mainly based on conjugate gradient algorithm. We use finite difference method for the structure and finite element method for the fluid. Conjugate gradient method gives suitable numerical results according to some papers.

Study on seepage and deformation characteristics of coal microstructure by 3D reconstruction of CT images at high temperatures

To study the seepage and deformation characteristics of coal at high temperatures,coal samples from six different regions were selected and subjected to computed tomography(CT)scanning studies.In conjunction with ANSYS software,3 D reconstruction of CT images was used for the establishment of fluidsolid conjugate heat transfer model and coal thermal deformation model based on the microstructures of coal.In addition,the structure of coal was studied in 2 D and 3 D perspectives,followed by the analysis of seepage and deformation characteristics of coal at high temperatures.The results of this study indicated that porosity positively correlated with the fractal dimension,and the connectivity and seepage performances were roughly identical from 2 D and 3 D perspectives.As the porosity increased,the fractal dimension of coal samples became larger and the pore-fracture structures became more complex.As a result,the permeability of coal samples decreased.In the meantime,fluid was fully heated,generating high-temperature water at outlet.However,when the porosity was low,the outlet temperature was very high.The average deformation of coal skeleton with different pore-fracture structures at high temperatures showed a trend of initial increase and subsequent decrease with the increase of porosity and fractal dimension.The maximum deformation of coal skeleton positively correlated with connectivity but negatively correlated with the fractal dimension.

Research of the Conductive Structure of Crust and the Upper Mantle beneath the South-Central Tibetan Plateau

With the super-wide band magnetoteiluric sounding data of the JUong （吉隆）-Cuoqin （措勤） profile （named line 800） which was completed in 2001 and the Dingri （定日）-Cuomai （措迈） profile （named line 900） which was completed in 2004, we obtained the strike direction of each MT station by strike analysis, then traced profiles that were perpendicular to the main strike direction, and finally obtained the resistivity model of each profile by nonlinear conjugate gradients （NLCG） inversion. With these two models, we described the resistivity structure features of the crust and the upper mantle of the center-southern Tibetan plateau and its relationship with Yalung Tsangpo suture： the upper crust of the research area is a resistive layer with resistivity value range of 200-3 000 Ω.m. The depth of its bottom surface is about 15-20 km generally, but the bottom surface of resistive layer is deeper in the middle of these two profiles. At llne 900, it is about 30 km deep, and even at line 800, it is about 38 km deep. There is a gradient belt of resistivity at the depth of 15-45 km, and a conductive layer is beneath it with resistivity even less than 5 Ω.m. This conductive layer is composed of individual conductive bodies, and at the south of the Yalung Tsangpo suture, the conductive bodies are smaller with thickness about 10 km and lean to the north slightly. However, at the north of the Yalung Tsangpo suture, the conductive bodies are larger with thickness about 30 km and also lean to the north slightly. Relatively, the conductive bodies of line 900 are thinner than those of line 800, and the depth of the bottom surface of line 900 is also shallower. At last, after analyzing the effect factors to the resistivity of rocks, it was concluded that the very conductive layer was caused by partial melt or connective water in rocks. It suggests that the middle and lower crust of the center-southern Tibetan plateau is very thick, hot, flabby, and waxy.

Synthesis,Crystal Structure,and Spectral Properties of a Novel Co(II) Complex Containing Imidazole Derivative

A novel imidazole derivative with functional group and π-conjugated system, 1- [trans-4-（4-diethylaminostyryl）phenyl]imidazole （abbreviated as L）, and its Con complex （COCl2L4）2 （Co2C168H184N24Cl4, Mr = 2799.05 ） have been synthesized and the crystal structure of the latter was determined by X-ray diffraction. The crystal is of triclinic, space group PI with a = 8.823（3）, b = 18.799（7）, c =23.065（9） A, α = 77.349（6）, β = 83.128（7）, ）, γ= 80.942（3）°, V = 3671.5（12） A^3, Z = 1, Dc = 1.266 g/cm^3,/z = 0.361 mm^-1 F（000） = 1482, the final R = 0.0587 and wR = 0.1284 for 6562 observed reflections with I 〉 2σ（I）. In the molecular structure of （COCl2L4）2, there are two crystallographically unique units. The Co^Ⅱ atoms are six-coordinated by four N atoms from four imidazole ligands （L） and two Cl atoms to form a distorted octahedral geometry. The optical properties of complex （COCl2L4）2 have been experimentally studied.

Crystal Structure, DFT Calculation and Photophysical Studies of a Schiff Base

A Schiff base DSH （DSH = （4-dipropylanilino-styryl） hydrazine） has been synthe- sized and fully characterized by 1H NMR, 13C NMR, ESI-MS, elemental analysis and single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group Pi, with a = 8.447（5）, b = 10.543（5）, c = 14.540（5） A, a = 78.600（5）, β = 78.222（5）, y = 78.247（5）, V= 1225（1） A3, Z = 2, D,. -- 1.103 g/m3, F（000） = 444, Mr = 406.60, μ= 0.066 mm, the final R = 0.0414 and wR = 0.1065 for 8691 observed reflections with I 〉 2（/）. The structural analysis revealed that the molecule possesses good planar structure. The absorption spectra and one-photon fluorescence in different solvents were experimentally studied. The result indicates that the compound exhibits intense fluorescent emission bands in protic solvents, such as ethanol and methanol. Quantum chemical calculations based on time-dependent density functional theory （TD-DFT） at the level of TD-DFT/B3LYP/6-31G were performed to investigate the UV absorption spectrum, and influence of solvents on the fluorescence spectra is analyzed based on the optimized structure at the level of B3LYP/6-31G（d）.

Fast SSED-MoM /FEM Analysis for Electromagnetic Scattering of Large-Scale Periodic Dielectric Structures

A hybrid method combining simplified sub-entire domain basis function method of moment with finite element method( SSED-MoM /FEM) is accelerated for electromagnetic( EM) scattering analysis of large-scale periodic structures.The unknowns are reduced sharply with non-uniform mesh in FEM. The computational complexity of the hybrid method is dramatically declined by applying conjugate gradient-fast Fourier transform( CG-FFT) to the integral equations of both electric field and magnetic field. The efficiency is further improved by using OpenMP technique. Numerical results demonstrate that the SSED-MoM /FEM method can be accelerated for more than three thousand times with large-scale periodic structures.

When insulating polymers meet conjugated polymers:the noncovalent bonding does matter

Insulating polymers are characterized by a predominantlyσ-covalent structure,which localize electrons in the atoms and exhibit dielectricity.Insulating polymers typically adopt a more linear and extended conformation,as the repeating units are connected by single covalent bonds,resulting in a relatively straight and extended chain structure.For most insulating polymers,the contour length(L_(c))is significantly larger than their persistence length(Lp)due to the rotation of C−C single bonds(Fig.1(a)).Consequently,this leads to a flexible,random-coil chain conformation.This structural feature contributes to the great mechanical durability and resistance to crack initiation during stretching or bending processes.In contrast,conjugated polymers possess aπ-conjugated molecular structure,allowing electron mobility along the main chain,called delocalization,which imparts semiconducting properties[1,2].The presence of rigid,alternating single and multiple bonds results in comparable Lc and Lp,thereby yielding a stiff or semi-flexible conformation(Fig.1(b))[3,4].As a consequence,most conjugated polymers are prone to fracture under low strain levels(<10%)[5−7].

Control over the aggregated structure of donor–acceptor conjugated polymerfilms for high-mobility organicfield-effect transistors

Donor–acceptor(D-A)conjugated polymers have demonstrated great potential in organicfield-effect transistors application,and their aggregated structure is a crucial factor for high charge mobility.However,the aggregated structure of D-A conjugated polymerfilms is complex and the structure–property relationship is difficult to understand.This review provides an overview of recent progress in controlling the aggregated structure of D-A conjugated polymerfilms for higher mobility,including the mechanisms,methods,and properties.Wefirst discuss the multilevel microstructures of D-A conjugated polymerfilms,and then summarize the current understanding of the relationship betweenfilm microstructures and charge transport properties.Subsequently,we review the theory of D-A conjugated polymer crystallization.After that,we summarize the common methods to control the aggregated structure of semi-crystalline and near-amorphous D-A conjugated polymerfilms,such as crystallites and aggregates,tie chains,film alignment,and attempt to understand them from the basic theory of polymer crystallization.Finally,we provide the current challenges in controlling the aggregated structure of D-A conjugated polymerfilms and in understanding the structure–property relationship.

Synthesis,Crystal Structure and Nonlinear Optical Properties of a Novel Imidazole Derivative

A new compound 1-[trans-4-((N-ethylcarbazolyl) vinyl) phenyl]imidazole(C25H22N3,Mr=364.46)has been synthesized,and its crystal structure was determined by single-crystal X-ray diffraction method.The crystal is of monoclinic,space group P21/c with a=9.298(2) A,b=8.648(2) A,c=25.394(7) A,β=110.46(3)°,V=1912.9(8) A3,Z=4,Dc=1.266g/cm3,μ=0.075mm-1,F(000)=772,The structure was refined to R=0.0685 and wR=0.1612 for 3570 unique reflections with Rint=0.0645.The structural determination shows that the molecular structure is a perfectly planar π-conjugated system,and there is a high electronic delocalization in the molecule.The compound shows photoluminescence with a maximum emission at 439nm and a shoulder emission at 458nm upon the maximum-excitation wavelength at 264nm.

Effect and Mechanism of Solvent Properties on Solution Behavior and Films Condensed State Structure for the Semi-rigid Conjugated Polymers

Solvents have an essential association with polymer solution behavior.However,few researches have been deeply done on this respect.In recent years,our research group focus on the study on effect of solvent properties on solution behavior and film condensed state structure for semi-rigid conjugated polymer up till to apply for optoelectronic device.Herein,influence of solvent properties including solubility of solvent,aromaticity,polarity and hydrogen bonds on semi-rigid polymer chain solution behavior,i.e.,single chain conformation,chain shape,size and chains aggregated density were studied by means of static/dynamic laser light scattering(DLS/SLS)and exponential law etc.Effect of solvent properties on condensed state structure of the semi-rigid conjugated polymer film was studied by UV absorption spectroscopy,PL spectroscopy and electron microscopy etc.The essential reasons for the influence were discovered and the mechanism was revealed.It was found that solution behavior with different solvent properties had an essential physical relationship with chains condensed state structure of the semi-rigid conjugated polymers.More importantly,there was a quantitative structure-activity relationship between solution and film.The key to this relationship depended on the interaction between solvent molecules and the semi-rigid conjugated polymer chains.This interaction could also affect optoelectronic devices performance.This study is of great significance to effectively control the condensed state structure of the semirigid conjugated polymers in the process of dynamic evolution from solutions to films.It not only enriches the knowledge and understanding of both semi-rigid conjugated polymer solution behaviors and film condensed state physics based on polymer physics,but also is meaningful to practical application for conjugated polymer and other traditional polymer systems.

Buildingcrystal structures ofconjugatedpolymersthrough X-ray diffraction and molecular modeling

Crystal structure of conjugated molecules and polymers is fundamentally critical to understand their multilevel microstructures,carrier transport,and diverse functions.However,to determine the crystal structure of conjugated polymers is a significant challenge,mainly due to the poor crystallinity,weak diffraction,and instability under high-energy radiation.Here,we build the possible crystal structures of eight typical conjugated polymers,covering several widely used molecular segments in organic optoelectronics.We model the packing structures of these seed polymers based on synchrotron X-ray diffractions and molecular simulations.These crystal structures provide a new platform to predict the packing structures of more related polymer systems,extending the molecular scope.Based on this polymer crystal structure database,the multiscale microstructures and charge transport properties of conjugated polymers can be predicted before experiments.This study sets up a polymer crystal structure database to eliminate the current trial-and-error approaches and accelerating the design of high-performance conjugated polymers.

A new building block with intramolecular D-A character for conjugated polymers: ladder structure based on B←N unit

The general strategy to construct D-A type conjugated polymers is alternating copolymerization of electron-donating(D)monomer and electron-accepting(A)monomer.In this article,we report a new strategy to develop D-A type conjugated polymers,i.e.first fuse the D and A units into a polycyclic structure to produce a building block and then polymerize the building block with another unit.We develop a new building block with ladder structure based on B←N unit,B←N bridged dipyridylbenzene(BNDPB).In the skeleton of BNDPB,one diamine-substituted phenylene ring(D unit)and two B←N-linked pyridyl rings(A unit)are fused together to produce the polycyclic structure.Owning to the presence of intramolecular D-A character,the building block itself exhibits narrow bandgap of 1.74 eV.The conjugated polymers based on BNDPB show unique electronic structures,i.e.localized HOMOs and delocalized LUMOs,which are rarely observed for conventional D-A conjugated polymers.The polymers exhibit smaller bandgap than that of the building block BNDPB and display near-infrared(NIR)light absorption(λabs=ca.700 nm).This study thus provides not only a new strategy to design D-A conjugated polymers but also a new kind of building block with narrow bandgap.

QSAR Studies on the Inhibitory Activityof Levofloxacin-thiadiazole HDACi Conjugates to Histone Deacetylases

A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M.The correlation coefficients(R~2)and the leave-one-out(LOO)cross validation Rfor the pH,pHand pHmodels were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R~2,F,R~2,A,Fand Vtests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH–(g=1,2),–NH,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH,pHas well as pHbioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Znto form compounds,which is consistent with the results in reports.

The Conjugate Gradient Method in Random Variables

We study the conjugate gradient method for solving a system of linear equations with coefficients which are measurable functions and establish the rate of convergence of this method.

基于区域构造应力场探讨2014年鲁甸地震余震活动发生在共轭断裂上的原因

2014年8月3日云南省昭通市鲁甸县发生MS6.5地震。该事件的特殊之处在于余震活动表现在共轭的昭通-鲁甸断裂和包谷垴-小河断裂上。为了从应力角度探究地震活动发生在2条断裂上的原因及确定主震发生在哪条断裂上,文中首先搜集了鲁甸地震周围的震源机制数据,求解了区域构造应力场,然后采用新发展的模糊聚类断层面拟合法获得了地震2条断层的产状参数:NNW-SSE向分支的走向和倾角分别为336.67°和88.41°,近EW向分支的走向和倾角分别为266.10°和86.42°。之后,将应力场投影到2条断层面上,发现包谷垴-小河断裂和昭通-鲁甸断裂的相对剪应力都很大,说明2条断层均可能发生地震活动。相比之下,包谷垴-小河断裂处的相对剪应力更大,可能预示着包谷垴-小河断裂的地震活动比昭通-鲁甸断裂更强烈。上述分析得到了2条断层上地震活动的M-T图和总体地震矩的支持。