结构化学杂志 SCI期刊 CSCD期刊

Adsorption and Reaction of CN ＋ O → OCN on Cu（100） Surface： A Density Functional Theory Study

作者：LI; Yi; HU; Jian-Ming; ZHANG; Yong-Fan; LI; Jun-Qiana 刊期：2005年第08期

The adsorption and reaction of O + CN → OCN on Cu(100) are studied by using density functional theory and cluster model.Cu14 cluster model is used to simulate the surface.The calculated results show that the OCN species with the molecule perpendicular to the surface via N atom (N-down) is more favorable than other a...

Synthesis and Crystal Structure of E-4,4＇-Bis（N,N-di-n-butylamino）stilbene

作者：ZHANG; Xian; YU; Xiao-Qiang; YU; Wen-Tao; HE; Wei; JIANG; Min-Hua 刊期：2005年第08期

The title compound E-4,4'-bis(N,N-di-n-butylamino)stilbene (abbreviated to BDBAS) was synthesized by a simple and effective solvent-free wittig reaction with a higher yield.Its crystal structure was determined by a four-circle diffractometer.The crystal data: C30H46N2, Mr =434.69, monoclinic, space group P21/n, a = 9...

Luminescence Properties and Crystal Growth of Er/Yb Codoped KGd（WO4）2

作者：WANG; Yan; TU; Chao-Yang; ZHU; Zhao-Jie; LI; Jian-Fu; YOU; Zhen-Yu; WU; Bai-Chang 刊期：2005年第08期

In this paper, the spectral and luminescence properties of a series of KGd(WO4)2 powder samples codoped with different concentrations of Er3+ and Yb3+ were reported,and the best doping concentrations were found to be l at% Er3+ and 10at% Yb3+ for attaining the strongest intensity.The Er3+/Yb3+ codoped KGd(WO4)2 cryst...

投稿须知（一）

刊期：2005年第08期

Structural and Spectroscopic Properties of Linear Carbon Chains NC2nN and HC2n＋1N （n = 1- 10）

作者：ZHANG; Jing-Lai; WU; Wen-Peng; WANG; Lian-Bin; CAO; Ze-Xing 刊期：2005年第08期

Using density functional theory, geometries and vibrational frequencies of linear chains NC2nN and HC2n+1N (n = 1～ 10) have been investigated.Time-dependent density functional theory (TD-DFT) has been used to calculate the vertical transition energies and oscillator strengths for the X 1∑+k → 11∑+u transition in ...

投稿须知（二）

刊期：2005年第08期

Syntheses of Binuclear Copper（I） Complexes Containing Benzlmldazole

作者：KANG; Bei-Sheng; ZHAO; Dong; GUO; Li-Bing; ZHENG; Xin; SUN; Yu-An 刊期：2005年第08期

Crystal Structure of Hydrochlorate of 1,1＇-Bis[（4-pyridylamino）carbonyl]ferrocene

作者：LI; Gang; LI; Zi-Feng; HOU; Hong-Wei; ZHU; Yu 刊期：2005年第08期

The hydrochlorate of 1,1'-bis[(4-pyridylamino)carbonyl]ferrocene (C23H2303N4ClFe,Mr = 494.75) was structurally characterized by means of X-ray single-crystal diffraction. It crystallizes in triclinic, space group Pī with a = 9.5299(19), b = 12.792(3), c = 9.2644(19)(。A), α =91.56(3), β = 101.97(3), γ= 74.71(3)°, V =...

Synthesis, Crystal Structure and Optical Properties of a New Nd（Ⅲ） Nitronyl Nitroxide Complex [Nd（NIT2Py）2（NO3）3]

作者：LI; Dong-Jiao; GAO; Dong-Zhao; LI; Li-Cun; LIAO; Dai-Zheng; JIANG; Zong-Hui; YAN; Shi-Ping 刊期：2005年第08期

A new Nd(Ⅲ) nitronyl nitroxide complex [Nd(NIT2Py)2(NO3)3] (NIT2Py = 2-(2'-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) has been synthesized and structurally characterized by X-ray diffraction.It crystallizes in monoclinic, space group P21/n with a = 12.396(4), b =11.134(4), c = 23.360(7)(。A), β = 98.178...

Crystal Structure and Characterization of 2-N-（2-Hydroxy-benzylidene） Furanmethanoamine Nickel（Ⅱ） Complex

作者：WANG; Jun; XU; Hong; ZHOU; Hua; WEI; Ping 刊期：2005年第08期

The Ni(Ⅱ) complex with ligand 2-N-(2-hydroxy-benzylidene) furanmethanoamine has been synthesized and characterized by elemental analysis, IR and single-crystal X-ray diffraction.It crystallizes in the monoclinic system, space group C2/c with a = 2.0280(4), b =0.57700(12), c = 1.7340(4) nm, β = 94.74(3)°, Z = 4, Dc =...

Synthesis and Crystal Structure of Complex [Cdq3] [Cd（qH）3]（ClO4）CH3OH（q = 8-Quinolinolate, qH = 8-Quilinolinol）

作者：SHI; Jing-Min; ZHANG; Xia; LU; Jian-Jun; CHEN; Yu-Qin; MA; Jian-Ping; LIU; Lian-Dong 刊期：2005年第08期

The mono-nuclear complex [Cdq3][Cd(qH)3](ClO4)CH3OH has been synthesized by 8-quinolinol and hydrated cadmium perchlorate in methanol solution.The crystal belongs to = 88.497(2), γ= 75.681(2)°, V = 2534.1(6)(。A)3, Z = 1, C11oH86Cd4Cl2 N12O22, Mr = 2448.41, Dc =1.604 g/cm3, F(000) = 1232 andμ = 0.961 mm-1.The structu...

Synthesis and Crystal Structure of 2,3-Dihydroxymethyl-N-cyclohexylaziridine

作者：GUO; Jin-Bo; YU; Zhao-Lian; LI; Sen-Lan; CHEN; Qing-Hua 刊期：2005年第08期

The title compound, 2(S),3(R)-dihydroxymethyl-N-cyclohexylaziridine 1, has been synthesized via tandem Micheal addition and internal nucleophilic substitution reactions of 5-methoxy-3-bromo-2(5H)-furanones 2 with cyclohexylamine 3 and subsequent reduction of intermediate 5, Its crystal structure was determined by sin...

Synthesis and Crystal Structure of 5-Methoxy butyrolacto[3,4-b]-1-N-cyclohexylaziridine

作者：LI; Sen-Lan; GUO; Jin-Bo; YU; Zhao-Lian; CHEN; Qing-Hua 刊期：2005年第08期

The title compound,5-methoxy-butyrolacto[3,4-b]-l-N-cyclohexylaziridine 1,has been synthesized via tandem Micheal addition and intramolecular nucleophilic substitution reactions of 5-methoxy-3-bromo-2(5H)-furanones 4 with primary amines 5,and structurally determined by single-crystal X-ray diffraction.Crystal data: C...

Stabilities and Electronic Spectra for C78O2 Isomers

作者：TENG; Qi-Wen; WU; Shi 刊期：2005年第08期

Structures and stabilities of 22 possible isomers for C78O2 based on C78(C2v) were studied by INDO series of methods.The most stable geometry is that two oxygen atoms are added to 1,2-bond crossed by the shortest z axis and 32,35-bond near the longest x axis in C78(C2v),in agreement with the experiment of adducts for...

Synthesis and Characterization of {2-Formyl-6-[1-（2,4,6-trimethylphenyl）]-4-chlorophenoxy}eNi and Its Ethylene Oligomerization

作者：ZHANG; Dong-Heng; DU; Jian-Long; HAN; Ling-Qin; SUN; Wen-Hua 刊期：2005年第08期