Calculations on the spectra and nonlinear third-order optical susceptibility of c70

The equilibrium geometry and UV-visible spectra of C₇₀ were examined using semiempirical INDO /2 and INDO /CI methods. The results obtained are in good accord with experimental results. On the basis of correct electronic spectra, calculations of the nonlinear third-order optical susceptibility (γijkl) of C₇₀ were performed using the INDO /SDCI method combined with a sum-over-states expression. The calculated value for <γ> (-2 ω, ω, ω, O) is 0.882 × 10^?33 esu (ω = 1.91 μm), which is in good agreement with observation. © 1994 John Wiley & Sons, Inc.     

新型非线性光学材料的分子设计: 系列螺旋共轭化合物的结构、光谱及二 阶非 线性光学性质的理论研究

采用AM1和ZINDO系列方法研究了螺旋共轭分子2,2'-螺二茚-1,1',3,3'-四酮及其腈基衍生物的几何构型,研究了各分子的稳定构型,并以稳定为基础,计算了这些分子的电子光谱,二阶非线性光学系数βμ,β0,及电荷转移,考察了取代基变化对βμ的影响,计算结果表明所设计分子兼具较大的二阶非线性光学系数和较高的透过率,有希望成为一类新型的二阶非线性光学材料。     

3-羟基对氧萘酮分子内激发态质子转移反应位能面和机理的研究

用MNDO和INDO-SCF-CI法研究了3-羟基对氧萘酮分子内激发态质子转移反应基态和激发态的位能面,求得相应能垒△E₁、△E₂和荧光移位,并对光化学反应机理进行了探讨.     

Theoretical studies on the structure and electronic spectra of some isomeric fullerene derivatives C60On (n=2, 3)

Possible isomers of Buckminsterfullerene derivatives C₆₀O₂ and C₆₀O₃ are studied with the semiempirical quantum mechanical INDO method. The C₆₀O₂ isomer of C_s symmetry, where the epoxy oxygen atoms are on the 6–6 bond of a hexagon, is found most stable. The C₆₀O₃ isomer of C_3v symmetry with a single epoxy chain connecting both carbons of a 6–6 bond is most stable. However, the other two isomers of C₂ and C_s symmetries are near as stable. In all cases, the 6–6 carbon–carbon bond in the epoxial ring is not broken. Based on the structures so identified, the calculated electronic spectra of C₆₀O₂, and the ¹³C‐NMR analysis of both C₆₀O₂ and C₆₀O₃ agree well with experiment. The calculated electronic spectra of C₆₀O₃ are theoretical prediction. The chemical reactivity of C₆₀O₂ and C₆₀O₃ is discussed in connection with our calculated results. © 1999 John Wiley & Sons, Inc. Int J Quant Chem 76: 23–43, 2000     

透射式GaAs光电阴极材料的MOCVD生长

用常压MOCVD装置,制备了透射式GaAs光电阴极材料。发射层P-型GaAs掺杂浓度到10¹⁸-10¹⁹cm^-3,少子扩散长度到4.02μm。AlGaAs层的Al组分含量到0.83,其吸收光谱长波限与设计值基本符合。利用此材料进行了阴极激活实验,制成了透射式GaAs光阴极。     

PVP的混合分子量体系对AgNWs生长包覆的影响研究

近年来,AgNWs(Ag Nanowires)透明电极由于良好的导电性、优秀的韧性,作为氧化铟锡(ITO)的替代材料受到了广泛的关注,可以用于多种电子设备,如触摸屏、有机太阳能电池和显示器等.但是,在近年的透明电极应用中,低长径比所带来的雾度过高、导电性较差的缺陷使AgNWs不能广泛地推广,所以提高长径比是迫在眉睫的.本文采用一步多元醇法制备AgNWs,探究不同分子量的混合PVP体系参与反应对包覆效果及生长过程的影响.研究结果表明,与单一分子量PVP体系相比,PVP混合体系在生长过程中的再次形核点减少,AgNWs的长径比更高;分子量为1 300 000与分子量为58 000的PVP按2∶1的比例混合,AgNWs宽度最小,长径比最高可达到1 200以上.     

Total Flavonoids Extracts of Apocynum L. from the Ili River Valley Region at Different Harvesting Periods and Bioactivity Analysis

In the current study, the total content from two Apocynum species leaves (Apocynum venetum and Apocynum hendersonii) collected from the Ili River Valley Region were extracted, and their bioactivities were investigated. The results showed a significant variation in the total flavonoid contents in the leaf samples collected at different periods (June, July, August, and September), with the highest content in August (60.11 ± 0.38 mg RE/g DW for A. venetum and 56.56 ± 0.24 mg RE/g DW for A. hendersonii), and the lowest in June (22.36 ± 0.05 mg RE/g DW for A. venetum and 20.79 ± 0.02 mg RE/g DW for A. hendersonii). The total flavonoid content was comparably higher in A. venetum than in A. hendersonii. Leaves extracts from the two species demonstrated strong bioactivity, which positively correlated with the total flavonoid contents. The anti-oxidative activity of A. venetum was higher than that of A. hendersonii in tandem with its higher flavonoid contents; the antibacterial activity, however, was conversely opposite. Furthermore, a total of 83 flavonoid metabolites were identified in the two species based on UPLC-ESI-MS/MS, out of which 24 metabolites were differentially accumulated. The variability in these metabolites might be the reason for the different bioactivities displayed by the two species. The present study provides insight into the optimal harvest time for Apocynum species planted in the major distribution area of the Ili River Valley and the specific utilization of A. venetum and A. hendersonii.     

Synthesis of nonlinear optical polyimides containing azodiamine derivative chromophores and their electrooptic and thermal properties

Some thermally stable second‐order nonlinear optical (NLO) polyimides were synthesized. The polyimides were prepared by the ring‐opening polyaddition of 4,4′‐(hexafluoroisopropylidene) diphthalic anhydride and pyromellitic dianhydride with two aromatic azodiamine derivatives as the NLO chromophores. These chromophores, based on a nitro group connected with azobenzene as the acceptor end of a donor–π‐bridge–acceptor chromophore and a diamine group as the donor end, had specific chemical stability. On the basis of ZERNER'S INDO methods, according to the sum‐over‐states formula, a program for the calculation of nonlinear second‐order optical susceptibilities was devised. The resulting polyimides had high number‐average and weight‐average molecular weights of up to 26,000 and 53,500, respectively, and a large glass‐transition temperature of 248 °C. With an in situ poling and temperature ramping technique, the optimal temperatures (T_opt's) for corona poling were obtained for the largest second‐order NLO response. The electrooptic coefficient (γ₃₃) of a polyimide at a wavelength of 830 nm was up to 21 pm/V after corona poling under its T_opt, and the value remained at elevated temperatures (>90.6% was retained at 240 °C for >120 h). The thermal stability of the NLO polyimides was studied with UV spectrometry after poling of the films. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 2478–2486, 2002     

Theoretical predictions of the structures and electronic spectra of C60NH with comparisons with the isoelectronic molecules C60O and C60CH2

Intermediate neglect of differential overlap (INDO ) calculations were used to study two structures of C₆₀NH: one of C_2ν, geometry with a bridging NH across the bond between two fused six-membered rings in C₆₀ and the other of C_s geometry with a bridging NH across the bond between a five- and a six-membered ring. We calculated the most stable isomer of C₆₀NH to be of C_2ν, symmetry. It was found that the C_2ν isomer has a protonated aziridine structure with a bridging C? C bond length of 0.1520 nm. The electronic spectra of both isomers of C₆₀NH were calculated. Comparisons were made with the isoelectronic molecules C₆₀O and C₆₀CH₂, cases in which the calculated electronic spectra for the most stable isomers C₆₀O (C_2ν) and C₆₀CH₂ (C_2ν) are in good agreement with recent experimental results. © 1995 John Wiley & Sons, Inc.     

Shape-controlled synthesis of manganese oxide octahedral molecular sieve three-dimensional nanostructures

Cryptomelane-type manganese oxide octahedral molecular (OMS) sieve three-dimensional (3D) nanostructures were synthesized via facile temple-free low-temperature hydrothermal reactions. Morphologies of the cryptomelane-type OMS-2 nanoparticles with tunnel dimension of 4.6 x 4.6 A can be tuned by varying reaction temperatures. At low temperature (120 degrees C), OMS-2 dendritic nanoclusters composed of uniform single-crystal nanotetragonal prisms with square cross-sections were formed. At high temperature (180 degrees C), the morphologies of OMS-2 became spherical dandelion-like microspheres composed of uniform single-crystal OMS-2 nanoneedles. Slow oxidation of Mn(2+) by Cr(2)O(7)(-) under hydrothermal conditions is critical for the formation of the hierarchically ordered OMS-2 3D nanostructures.