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1.
In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC4H3X ( 1 X ), SiC4H2X2 ( 2 X ), SiC4HX3 ( 3 X ), and SiC4X4 ( 4 X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔEs-t, a possible indication of stability), and band gap (ΔEH-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 X > 1 X > 3 X > 4 X . Precedence of 2 X over 1 X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 I and 4 F . The trend of divalent angle () for each X is 4 X > 1 X > 3 X > 2 X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔEs-t and ΔEH-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry. 相似文献
2.
采用交流法测量大功率商用钛酸钡(BT)陶瓷加热器的电阻和加热功率随温度的变化关系.结果显示,BT陶瓷的电导特性在80℃附近出现了明显的转变,从低温时的极化子跳跃导电转变为高温时的能带导电,此时,电阻出现极小值,而加热功率出现极大值. 相似文献
3.
An assignment of the near-infrared bands in the 600–800 nm spectral region observed in magnetic circular dichroism (MCD)
spectra of high-spin ferrous haemoproteins is presented. The assignment is based on a relative energy level scheme for iron
d-electrons, a comparison of predicted and measured temperature dependences of MCD intensity, a sign of MCD bands and a group
theoretical analysis of allowed transitions. The proposed assignment is consistent with the ∼15-nm red shift of the ∼760 nm
band on breakage of the Fe-His bond in deoxy-myoglobin at low pH, with low-temperature photolysis experiments available for
CO complexes of several haemoproteins. In accordance with the observations, the intensity of the MCD bands for proteins with
a sulphur anion of cysteine as proximal haemligand (cytochrome P450 and chloroperoxidase) is predicted to be diminished by
at least one order of magnitude compared to that for proteins with an imidazole of a histidine as a protein-derived haemligand
(i.e. myoglobin, haemoglobin and horseradish peroxidase).
Received: 4 February 1997 / Accepted: 1 May 1997 相似文献
4.
Tunable properties of light propagation in photonic crystal fibers filled with liquid crystals, called photonic liquid crystal
fibers (PLCFs) are presented. The propagation properties of PLCFs strongly depend on contrast between refractive indices of
the solid core (pure silica glass) and liquid crystals (LCs) filing the holes of the fiber. Due to relatively strong thermo-optical
effect, we can change the refractive index of the LC by changing its temperature. Numerical analysis of light propagation
in PLCF, based on two simulation methods, such as finite difference (FD) and multipole method (MM) is presented. The numerical
results obtained are in good agreement with our earlier experimental results presented elsewhere [1]. 相似文献
5.
本文用准平衡模型分析讨论了线性电压扫描下MIS器件的I/V瞬态.文中除了给出一般的处理方法以外,还给出了几种不同电压扫描率下I/Y特性的计算结果,并与已往的模型作了比较. 相似文献
6.
7.
M. Le Vassor D’yerville D. Monge D. Cassagne J. P. Albert 《Optical and Quantum Electronics》2002,34(5-6):445-454
We present here a tight-binding-like modelling of two-dimensional (2D) photonic crystals (PCs). Adopted from solid-state physics,
the concept of generalized Wannier functions is used to construct a localized state basis that allows a parameter-free ab
initio study of defects in PCs. We demonstrate here for a 2D triangular lattice of dielectric rods in air, the existence of
this localized basis and the possibility to study large scale complex dielectric structures deviating from periodicity. Specific
numerical simulations on a split waveguide embedded in this triangular lattice are performed, and they demonstrate the superiority
of this method over plane wave based techniques. 相似文献
8.
利用内径为57 mm的压缩气炮,在撞击速度为0.2~1.2 km/s(相应的靶中压力为3~15 GPa)范围内进行对称碰撞实验,以研究TC4(Ti-Al6-V4)钛合金在一维应变冲击压缩条件下的绝热剪切现象。对回收得到的受冲击样品,在扫描电镜(SEM)下进行细观金相分析。结果指出,一维应变冲击压缩条件下,TC4钛合金中绝热剪切带产生的对称碰撞速度阈值为500 m/s(相当于样品中的压力为5.87 GPa);主剪切带与冲击方向约为45°角,带上有圆形和椭圆形两种孔洞且随碰撞速度的增大而增多和长大,这是典型的韧性损伤特征。随碰撞速度增大,产生与主剪切带成15°角的支剪切带。这些与理论预言相符。X射线能谱分析结果指出,剪切带内材料发生了(α+β)→β相的转变,是典型的相变带。剪切带的温度估算与实验提供的信息吻合。 相似文献
9.
冲击载荷下剪切断裂研究 总被引:1,自引:0,他引:1
利用Hopkinson压杆技术对单边平行双裂纹试样倒向加载,在较大的加载率范围,对Ti6Al4V钛合金和40CrNiMoA两种材料的动态剪切断裂行为进行了研究.实验结果表明:存在两类韧性剪切断裂模式,即常规的韧性剪切型断裂和绝热剪切断裂.常规剪切型断裂模式的断裂韧性KⅡd随加载率的提高而增大,而绝热剪切型的断裂韧性KⅡd则随加载率的提高而减小,并且,当加载率增大至某一临界值时,常规的韧性剪切断裂模式将转变为绝热剪切断裂破坏模式. 相似文献
10.
V. N. Lopatin A. D. Aponasenko N. V. Shepelevich 《Journal of Applied Spectroscopy》1997,64(6):825-831
We investigate the possibilities of creating a method for estimating the optical constants, dimensions, and concentrations
of “soft” absorbing particles by applying a theoretical analysis of the angular dependence of the intergrated indicatrix,
overall characteristics of light scattering, and absorption on the phase shift and diffraction parameter of particles in the
brightening band region. We show that using the investigated optical characteristics, it is possible to determine the unknown
parameters of a suspension from experimental data.
Institute of Biophysics, Siberian Branch of the Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russia. Translated
from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 6, pp. 807–812, November–December, 1997. 相似文献