Second-order Nonlinear Optical Properties of a Series of Azulene Derivatives

The first hyperpolarizabilities of a series of novel azulenic-barbituric acid chromophores have been studied by using 12 excitation wavelengths, ranging from 900 to 1907 nm. The dispersion relation of the first hyperpolarizabilities of chromophores holds the same tendency as the experimental results. In addition, the static first hyperpolarizability β0 of molecules was calculated by means of the Sum-Over-States (SOS) expression and the two-level formula respectively. The results show that these molecules possess large static first hyperpolarizabilities and the, β0 value increases as the donor or acceptor strength enhances; the distorted degree of molecules has also an important influence on the β0 value.     

Synthesis, Crystal Structure, Fluorescent and Thermal Properties of Sodium Tridecafluorodizirconate Na_5Zr_2F_(13) Compound

1 INTRODUCTION Considerable research effort on the heavy metal fluoride glasses like barium, zirconium fluoride and a series of rare-earth fluorozirconate compounds du- ring the last two decades was initiated by the broad optical transmission window of these glasses and thereby the potential for ultralow-loss optical fi- bers[1~10]. The fluorozirconate of alkali metals was first reported in 1938[11], and most of the sodium and potassium fluorozirconates were reported amongthe 1940s and 19…     

Theoretical Studies on the Si（001）-SiO2 Interface Structure

1 INTRODUCTION Silicon and its alloy have been widely applied in such fields as electronic industry, high-temperature structural ceramics, etc. In addition, the researches on silicon and its relevant materials greatly promote the rapid development of modern optics and infor- mation technology. Therefore, more and more at- tention is focused on the structure of silicon, oxide of silicon and the interfaces between silicon and metal or nonmetal. As an ideal passive film on the Si surface, S…     

Synthesis, Crystal Structure and Electrochemical Properties of a Novel Phenothiazine Derivative

A new compound 1,1‘-bis(3-pyridyl)-propylene(3,7-diformyl-N-ethylphenothiazinyl)ketone (C30H23N3O2S, Mr = 489.4) has been synthesized, and its crystal structure was determined by single-crystal X-ray diffraction method. The crystal is of orthorhombic, space group Ima2 with a = 27.491 (5), b = 11.942(2), c = 7.389(2) A, V = 2425.8(7) A^3, Z = 8, Dc =1.340 g/cm^3,μ = 0,167 mm ^1, F(000) = 1024, the final R = 0.0363 and wR = 0.0869 for 2054 unique reflections with Rint = 0.0254. The structural determination shows that the molecule assumes a butterfly configuration with nearly planar wings. In addition, the electrochemical study indicates that there is a high electronic delocalization in the molecule.     

Hydrothermal Synthesis and Crystal Structure of a Novel Isophthalate-bridged Copper(II) Polymer with Two-dimensional Network Structure: [Cu_2(phen)(ipt)_2]_(2n)·nH_2O (ipt = isophthalate, phen = 1,10-phenanthroline)

1 INTRODUCTION donor due to the presence of the protonated carboxyl group; (d) it can form short bridges via one car- Coordination polymers are of great interest due to boxylato end or long bridges via the benzene ring[7]. their physical properties and potential applications in We believe that coordination functionality of isoph- functional materials[1~3]. Aromatic polycarboxylic acids thalate can lead to interesting structures. In this com- such as 1,2,4,5-benzenetetracarboxylic acid[4],…     

C~4~0, C~4~0^+, Nb@C~4~0^+, NbC~3~9^+, Nb@C~4~0H~4^+的 量子化学研究

用量子化学从头计算方法研究了C~4~0,C~4~0^+,Nb@C~4~0^+,NbC~3~9^+,Nb@C~4~0H~4^+的几何构型、电子结构和C~2~8一样,C~4~0(T~d)基态也为^5A~2态,笼骨架上具有四个悬挂键。计算结果表明C~4~0和C~4~0^+比NbC~3~9^+和Nb@C~4~0^+稳定,与实验结果一致。     

苯甲酰苯胺激发态质子转移反应的理论研究 II: N-苯基苯甲酰胺和N-苯基苯甲亚胺酸的互变异构

用INDO系列方法对苯甲酰苯胺激发态质子转移反应进行了理论研究, 求得了基态和激发态反应的位能面、势垒过渡态和荧光位移。对整个反应的机理和应用前景进行了探讨, 有关化合物的光谱与实验结果较好地符合。     

Synthesis and Crystal Structure of N-（1-Phenyl-3-methyl-4-benzal-pyrazolone-5）-furoic Hydrazide

1 INTRODUCTION In recent years, investigations on the com- pounds containing hydrazide or hydrazone moieties have been increased considerably because of their potentially biological activities, especially as poten- tial inhibitors for many enzymes[1～5]. The presence of weak molecular interactions such as hydrogen- bonding controls the conformational and structural features which are important to the drug action[6, 7]. We have synthesized the photochromic compounds of pyrazolone thiosemi…