New Application of bond Function Basis Sets──ab initio Calculations of Nonlinear Optical Properties

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Synthesis and Structure of anti-Configuration Complex [Cu(tssb)_2]·2[(H_3O)Cl]·4H_2O

1 INTRODUCTION The complexes of amino acid Schiff base have attracted considerable attention because of their bio- activities[1, 2]. Taurine is a special amino acid in be- ings, and recently the complexes of taurine conden- sation salicylaldehyde Schiff …     

Synthesis and Crystal Structure of Tetraaquacopper(II) Bis(5-fluorouracil-1-acetate) Tetrahydrate

1 INTRODUCTION 5-Fluorouracil (5-FU) is an antimetabolite with good antimicrobial and antitumor activities but has toxic side effects[1~4]. In order to improve the topical delivery of 5-FU and reduce the side effects, many derivatives of 5-FU have been synthesized, some of which are of improved activity. 5-Fluorou- racil-1-acetic acid is a member of the family[5~8], which belongs to the pyrimidine base and is a cyto-toxic analogue of the natural base thymine, and has proven useful in th…     

N-(2-甲氧羰基-1-甲基)-乙基-(N′-D-乙酰基吡喃型糖)硫脲类化合物的合成及生物活性

N-(2-甲氧羰基-1-甲基)-乙基-(N′-D-乙酰基吡喃型糖)硫脲类化合物的合成及生物活性;糖基硫脲;β-氨基丁酸;合成;生物活性     

TDDFT-SOS Studies on the Polarizabilities and Second-order Hyperpolarizabilities of Zn_3O_3 II-VI Semiconductor Clusters

1 INTRODUCTION II-VI semiconductor materials with ZnO as the representative possess wide forbidden gaps and high exciton binding energy, which have paved the way for the study of exciton characters and short wave photo-conducting devices. They present wide appli- cations, such as ultraviolet laser transmitting device, piezoelectric device, optical waveguild and high efficient quantum dot luminous apparatus[1～8]. Re- cently, II-VI semiconductor cluster materials with nano-structure ha…     

竹红菌甲素的光化学——甲素敏化的烯烃光氧化反应的研究——甲素产生~1O_2的作用

本文研究了甲素敏化的烯烃光氧化反应,证实了甲素有产生~1O_2的作用。测定了甲素敏化的~1O_2的量子产率,还研究了甲素敏化的反式芪的光氧化反应。分离并鉴定了产物。主产物为1-苯甲酰甲叉-2,5-过氧桥-6-羟基环己烯-3及它的异构体。结果表明,可能是经由双桥环过氧化物(diendoperoxide)的质子重排得到的。在这个反应中,活泼态的氧对苯乙烯的1.4-环加成占优势,这是一个新结果。     

Theoretical Studies on the Stabilities and Hydrogen Bond Actions of （H2O）n Clusters

1 INTRODUCTION In the latest ten years, the structure and function of water clusters have captured the interest of chemists. One of the most important study objects in water cluster is to describe the behavior of water so- lution quantitatively at molecule level, which will pave the way for the solving of some environmental and other scientific problems, such as the formation of acid rain and nucleation mechanism of little water drop. Besides, weak interaction in water clusters could be al…     

Synthesis and Crystal Structure of a Heterotrinuclear Compound [PdCu_2(tdt)(μ-dppm)_2(MeCN)_4]-(ClO_4)_2·2/3H_2O (tdt = 3,4-Toluenedithiolate, dppm =Bis(diphenylphosphino)methane)

1 INTRODUCTION Great attention has been attracted to design novel heterometallic molecular materials with phosphorus- and sulfur-containing ligands, owing to their abundant optical and opto-electronic properties[1～4]. Self-assembly is an efficient ap- proach to obtain heterometallic assembly by the Incorporation of two different metal components[5, 6]. We are interested in investigating the reaction between Pd(diimine)(dithiolate) and metal dip- hosphine Cu2(μ-dppm)2(MeCN)42 , the fo…     

Hydrothermal Synthesis and Crystal Structure of a Cobalt(Ⅱ) Polymer with One-dimensional Chain Structure: [Co(phen)(BDC)(H_2O)]_n·0.5nH_2BDC

A metal-organic coordination polymer [Co(phen)(BDC)(H2O)]n·0.5nH2BDC (H2BDC = terephthalic acid, phen = 1,10-phenanthroline) has been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, TG and single-crystal X-ray diffraction. The complex crystallizes in triclinic, space group P1 with a = 9.771(3), b =10.739(3), c = 11.249(4) , α = 75.946(3), β = 65.306(3), γ = 86.073(4)o, V = 1039.6(6) 3, C24H17CoN2O7, Mr = 504.33, Dc = 1.611 g/cm3, μ(MoKα) = 0.878 mm-1, F(000) = 516, Z = 2, the final R = 0.0547 and wR = 0.1138 for 2916 observed reflections (I > 2σ(I)). It exhibits a one-dimensional zigzag chain-like structure.     

NUMERICAL METHOD FOR SOLVING LINEAR BOUNDARY VALUE PROBLEMS BY THE CHEBYSHEV τ-METHOD

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