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71.
采用密度泛函方法在B3LYP/6-31+G**水平上研究了2',3'-二脱氧-2',3'-二去氢鸟嘌呤核苷分子(D4G)的构象. 分别研究在气相中的孤立分子和一水合物异构体的相对稳定性和异构体之间的相互转变过程, 分析了水分子的参与对D4G异构体的相对稳定性和几何结构参数以及自然电荷的影响. 结果表明, 孤立的D4G分子在气相中存在8种稳定构象, 其中构象d4g-2是所有构象中最稳定的, 气相中D4G主要以d4g-2存在. 气相中各构象的相对稳定性为: d4g-2>d4g-1>d4g-5>d4g-3>d4g-6>d4g-4>d4g-8>d4g-7. 计算得到的各构象键长和键角数据与实验值接近. 一个水分子的加入对D4G分子的构型参数有所影响, 基本不改变D4G分子各构象的稳定性顺序, 但构象转变的能垒有所提高. 氢键在分子构象中发挥了重要作用. 相似文献
72.
IDENTIFICATION OF PARTIAL MUTATIONAL SITES IN HUMAN MITOCHONDRIAL DNA IN THE CHINESE AND ITS SIGNIFICANCE 总被引:1,自引:0,他引:1
A simple method for the identification of mutational sites in human mitochondrial DNA (mtDNA) was described. It was based on the human Cambridge sequence as a relative standard sequence and a single base pair substitution in mtDNA as a unique mutational form. The partial mutational sites can be determined using this method which was characterized by combining the restriction mapping with the analysis for the table of human mtDNA potential mutational sites with rapidity and simplicity. In the meanwhile, six mtDNA mutational sites found in Chinese population were identified by means of this method. 相似文献
73.
在甲烷氧化偶联制C2烃的研究中,人们发现碱土金属与稀土金属组成的复合氧化物催化剂具有高的催化活性[1,2].稀土化合物作为有希望的工业催化剂之一,已受到广泛的关注.一般认为,它们含有的氧空位对活化甲烷的有效氧物种有利.Debey等在1%Sr/La2O... 相似文献
74.
报道了用脉冲反应研究Ni/Al2O3催化剂上CH4/CO2重整反应的结果。脉冲反应显示,在还原的Ni/Al2O3催化剂上,CH4在673K就开始发生分解,并有C2H6、C2H4生成,1023K下,CH4几乎完全分解,单纯的CO2则很难在还原的催化剂上发生反应,在973K以上的高温下才会有少量C胜成CO.CHCO2的脉冲反应表明,当CH4在较低温度下开始分解时,CO2也会发生分解,并生成CO。脉冲反 相似文献
75.
1,4二环己基取代六元瓜环与Na(Ⅰ)自组装实体的合成与晶体结构 总被引:1,自引:0,他引:1
A novel complex of a new 1,4-dicyclohexyl cucurbituril(DCYQ[6]) with sodium(Ⅰ) ion was synthesized, and the crystal structure was determined by X-ray diffraction technique. In this self-assembled entity both the cavity interaction of DCYQ[6] included a nitrate anion and the portal interaction of the dipole carbonyls of DCYQ[6] with sodium cations lead to form self assembled molecular capsules. The crystal structure of the entity shows a packing of the self assembled molecular capsules connected by hydrogen bonds of water molecules. CCDC: 271400. 相似文献
76.
[Ce(NO3)5H2O]·(C3H5N2)2的合成、晶体结构及热分析 总被引:2,自引:0,他引:2
Colorless crystal, [Ce(NO3)5H2O]·(C3N2H5)2, has been obtained from the reaction of Ce(NO3)3 with imdazole in the aqueous solution and its crystal structure has been determined by single crystal X-ray diffraction techniques.The crystal belongs to triclinic, space group P1. The cell parameters are: a = 0.7489(1) um, b = 0.7914(2) nm, c = 1.8139(3) nm, a = 89.39(2)°, β = 89.37(l) °,γ = 63.18(2)°, Dc = 2.1g·cm-3, Z = 2, R = 0.0319.In the compound, all of five nitrates are bidentate and one molecule of water is monodentate, the coordination number of Ce (Ⅲ) is 11.The processes of thermal decomposition of the compound was proposed by its TGcurve. 相似文献
77.
The title compound, {[n-Bu2Sn(O2CCH2CS2NC4H8)]2O}2, has been synthesized by the reaction of (tetrahydro-pyrrodithiolocarbamoylthio)acetic acid with the di-n-bubyltin oxide in 1∶1 molar ratio. The complex has been characterized by elemental analysis, IR and NMR. The crystal structure of it has been determined by X-ray single crystal diffraction. And the results showed that the crystal belongs to triclinic system with space group P1 and some crystal parameters: a=1.220 2(9) nm, b=1.315 8(10) nm, c=1.380 4(10) nm, α=111.215(9)°, β=99.357(9)°, γ=96.075(10)°, V=2.006(2) nm3, Z=1, F(000)=908, μ=1.489 mm-1, Dc=1.474 g·cm-3, R1=0.037 5, wR2=0.0839. The complex has a centrosymmetric dimer structure mode with a four-membered central endo-cyclic Sn2O2 unit in which two bridged oxygen atoms both connect with an exo-cyclic tin atom which has a distorted octahedron. Each of the endo-cyclic tin atoms exhibits a distorted trigonal bipyramid coordination geometry with an additional weak coordination carboxylate oxygen. Four carboxylate ligands are divided into two types. And two of them are bidentate and connecting to each of exo-cyclic tin atoms by using both oxygen atoms, whereas the others bridge to each pair of exo-and endo-cyclic tin atoms utilizing one oxygen atom only. CCDC: 220513. 相似文献
78.
79.
Acylthiourea derivatives are useful as pesticides, herbicides, fungicides and regulator for plant growth, and also as important intermediates in the organic synthesis. In recent years, phase transfer catalysis reaction technique has been widely recognized as an efficient synthetic tool and attracted much attention. In view of these observations, a series of 5-aryl-2-furoyl thioureas containing substituted pyrimidine ring were synthesized using PEG-400 as solid-liquid phase transfer catalyst under ultrasonic irradiation. All of the new compounds have been exactly determined by IR, 1H NMRand elemental analysis. 相似文献
80.
聚合物与有机染料多层复合膜电致发光颜色的直流电压调制马於光,薛善华,黄劲松,田文晶,刘式墉,沈家骢,刘晓冬(吉林大学分子光谱与分子结构开放实验室,集成光电子学国家重点实验室,长春,130023)(白求恩医科大学,长春,130023)关键词聚合物,发光... 相似文献