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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.
托卡马克工程试验混合堆等离子体性能的等值线图分析 总被引:3,自引:3,他引:0
盛光昭 《核聚变与等离子体物理》1989,9(1):29-36
本文简要叙述托卡马克工程试验混合堆等离子体概念设计的物理基础,对等离子体性能进行了等值线图(Plasma Operation Contour)分析。根据工程试验混合堆的要求,得出一组等离子体参数。 相似文献
4.
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
5.
J.-L. Hainaut V. Englebert J. Henrard J.-M. Hick D. Roland 《Applied Categorical Structures》1996,3(1-2):9-45
This paper analyzes the requirements that CASE tools should meet for effective database reverse engineering (DBRE), and proposes
a general architecture for data-centered applications reverse engineering CASE environments. First, the paper describes a
generic DBMS-independent DBRE methodology, then it analyzes the main characteristics of DBRE activities in order to collect
a set of desirable requirements. Finally, it describes DB-MAIN, an operational CASE tool developed according to these requirements.
The main features of this tool that are described in this paper are its unique generic specification model, its repository,
its transformation toolkit, its user interface, the text processors, the assistants, the methodological control and its functional
extensibility. Finally, the paper describes five real-world projects in which the methodology and the CASE tool were applied.
This is a heavily revised and extended version of “Requirements for Information System Reverse Engineering Support” by J.-L.
Hainaut, V. Englebert, J. Henrard, J.-M. Hick, D. Roland, which first appeared in the Proceedings of the Second Working Conference
on Reverse Engineering, IEEE Computer Society Press, pp. 136–145, July 1995. This paper presents some results of the DB-MAIN
project. This project is partially supported by the Région Wallonne, the European Union, and by a consortium comprising ACEC-OSI (Be), ARIANE-II (Be), Banque UCL (Lux), BBL (Be), Centre de recherche public H.
Tudor (Lux), CGER (Be), Cockerill-Sambre (Be), CONCIS (Fr), D'Ieteren (Be), DIGITAL, EDF (Fr), EPFL (CH), Groupe S (Be), IBM,
OBLOG Software (Port), ORIGIN (Be), Ville de Namur (Be), Winterthur (Be), 3 Suisses (Be). The DB-Process subproject is supported
by the Communauté Fran?aise de Belgique. 相似文献
6.
7.
8.
Editorial: Metal-Enhanced Fluorescence 总被引:1,自引:0,他引:1
9.
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
10.
阐述了紫外无机非线性光学晶体分子工程学探索方法的基本特点,具体分析深紫外无机非线性光学晶体硼铍酸锶(SBBO)以氟硼铍酸钾(KBBF)为主要参考晶体的分子设计方法,随后根据晶体结构研究、单晶培养、和非线性光学性能测定等实验结果讨论SBBO作为新型深紫外无机晶体的主要优点,即它既具有更短的紫外吸收边(接近155nm)和较大的非线性光学系数(d22(SBBO)=06×d22(BBO)=138pm/V),同时晶体无明显层状习性,并肯有良好的化学稳定性和机械性能 相似文献