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分子复合物
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  molecular complex
     In the reaction process of formation CH_4+O_2, there is a molecular complex called vdW, which lies 8.49kJ/mol below the reactants with a 3.07kJ/mol barrier leading to the formation of CH_4 and O_2 (~3Σ_g);
     在HO2自由基上的H直接转移到甲基自由基生成CH4+O2的反应途径上,存在一个低于反应物能量8.49 kJ/mol的分子复合物. 直接氢转移反应的计算位垒为3.07 kJ/mol,与实验值零位垒相近.
短句来源
     When adding choline into tartaric acid solution, a tartaric acid-choline bitartrate molecular complex is formed as precipitate first in which the molecule ratio is 1:1. Then the complex reacts with extra choline to produce choline bitartrate.
     当胆碱加到酒石酸中去时,则先生成酒石酸与重酒石酸胆碱摩尔比为1:1的分子复合物沉淀,而后复合物再与胆碱反应生成重酒石酸胆碱沉淀.
短句来源
     Research on Mechanism of Reaction Between Tartaric Acid and Choline——A New Molecular Complex
     酒石酸与胆碱反应机理的研究——一种新的分子复合物
短句来源
     Results:We obtained formation ratio 11 of naproxen and molecular complex determined the formation constant and calculated the thermodynamical functions of the complex.
     结果:确定了它们之间分子复合物的形成比为1∶1,测定了形成常数,推算了有关热力学常数。
短句来源
     The ab initio calculation has been performed on the addition of acetylene—lithium hy- dride molecular complex to LiH at 3—21G basis set. The process from the molecular complex to product is the rate—controlling step of the reaction. by the transition state.
     本文用内禀反应坐标法在 RHF/3—21G 水平上对乙炔—氢化锂分子复合物与氢化锂的加成反应进行了量子化学从头计算研究,结果表明在此加成反应的势能曲线上存在一个由乙炔一氢化锂分子复合物与氢化锂进一步缔合而成的亚稳定的分子复合物状态,并且这个新的分子复合物经单分子重排生成产物的基元过程构成了该反应的定速步骤。
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  “分子复合物”译为未确定词的双语例句
     The reactions of Ni + CH4 - NiCH2 + H2, Ni + CR, - NiCH3- + H- and Ni + CR, -NiH- + CH3 are predicted to be endothermic, and the reaction Ni + CRt -NiH- + CHj- is the easiest to occur.
     NiH~+与CH_4发生相互作用,首先生成离子-分子复合物HNiCH_4~+。 NiH~+与CH_4之间可以如下反应:NiH~++CH_4→NiCH~++2H_2。
短句来源
     The results show that this reaction can proceed through two transition states, A+B→complex→TS1→ M→TS2→product.
     计算结果表明,该反应的机理为:A+B→分子复合物→TS1→IM→TS2→产物.
短句来源
     However, for the reaction of HNCO with CH there were two stable molecular complexes HN(CH)CO and H 2CNCO on the reactant side and the product side, respectively
     而HNCO和CH分子之间发生的氢转移反应机理是在反应剖面的反应物一边生成一个较稳定的分子复合物HN(CH)CO ,而后 ,在生成物一边又生成一个既有热力学又有动力学稳定的复合物H2 CNCO .
短句来源
     The complex structure of protein and its ligand is important for clarifying the function and action mechanisms of protein and useful for drug design.
     研究蛋白质与相应配体分子复合物的结构及配体与蛋白质的相互作用对阐明蛋白质的结构、功能、作用机制和药物设计具有重要的指导意义。
短句来源
     Upregulated expression of HLA class I heavy chain (A or B/C locus) and HLA class I complex were still significant in HCC tissue (47%,42%,43% respectively).
     进一步用Western Blot及免疫组化技术分析肝癌组织及相对应癌旁组织中HLA I类分子重链蛋白HLA-A、HLA-B/C及HLA I类分子复合物的表达,其表达上调趋势依然明显。 上调率分别为:47%、42%、43%。
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  相似匹配句对
     10 ?
     分子
短句来源
     Molecular Dynamics Simulation of the Norfloxacin-DNA Complex
     诺氟沙星-DNA复合物分子动力学模拟
短句来源
     Study of π-Complexes Formed from Maleic Anhydride with Potassium Phenoxides
     顺丁烯二酸酐苯酚钾分子复合物的研究
短句来源
     Polyelectrolyte Complex
     聚电解质复合物
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     Molecular Medicine
     分子医学
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  molecular complex
The data suggest that inactivation of serum glycoprotein results from the formation of a molecular complex consisting of the protein inactivator and the glycoprotein, which is related to the carbon-protein interaction.
      
Molecular Complex of Hafnium Tetrafluoride HfF4(α,α'-dipy)2
      
Because of the formation of the molecular complex between maleic anhydride and 2-methylimidazole, the nucleophilic addition of the latter at the double bond of anhydride yielding amide of the succinic acid derivative is possible.
      
The ground state of protonated tert-butyl sulfate corresponds to the ion-molecular complex [C(CH3)+3H2SO4] with still lower energy of carbenium ion [C(CH3)3]+abstraction, which is equal to 10.0 kcal/mol.
      
The interaction of HCl with DMF results in the formation of the molecular complex.
      
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  molecular compounds
A technique is developed for incorporating enzymes into polyelectrolyte microcapsules for the design of microdiagnosticums intended for the identification of low-molecular compounds in native biological fluids.
      
The IR bands are assigned by simulating the vibrational spectra of model low-molecular compounds.
      
This involves the precipitation of high-molecular compounds with polyethylene glycol and affinity, ion exchange, and gel permeation chromatographies.
      
The immunochromatographic method of the pesticide detection is available and simple and may be recommended for the development of assays of any other low-molecular compounds.
      
Anisotropic van der Waals (vdW) radii of 5b-7bsubgroup elements were determined from structures of gas-phase van der Waals complexes and crystal molecular compounds.
      
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The ab initio calculation has been performed on the addition of LiH dimer to acetylene at RHF/3-21G basis set. The geometries and energies of the isolated reactant, molecular complex, transition state and product have been determined on the singlet potential energy surface of the ground state. Our results indicate that there is a metastable molecular complex near the isolated reactant system in the reaction pathway. The process from isolated reactant to molecular complex is a non-bonding-exchanging reaction...

The ab initio calculation has been performed on the addition of LiH dimer to acetylene at RHF/3-21G basis set. The geometries and energies of the isolated reactant, molecular complex, transition state and product have been determined on the singlet potential energy surface of the ground state. Our results indicate that there is a metastable molecular complex near the isolated reactant system in the reaction pathway. The process from isolated reactant to molecular complex is a non-bonding-exchanging reaction process, and the process from the molecular complex to product is the ratecontrolling step of the reaction. We also estimate the activated entropy and the reaction frequency factor by using the RRKM theory. The FMO analysis for the transition state reveals the transition state HOMO to be formed from both HOMO-LUMO and HOMO-HOMO interactions. By comparing the activared energy and activated entropy or the reaction frequency factor of this reaction with that of the addition of LiH monomer to acetylene, we point out the possibility that these two reactions happen in a compoting way in an actual system.

本文利用量子化学从头计算法(内禀反应坐标法)在3-21G基组上对乙炔与氢化锂二聚体的加成反应作了反应路径解析。确定了过渡态的结构、反应势能曲线、活化能、反应热以及沿着IRC的一些物理量的变化。研究结果表明:在乙炔与氢化锂二聚体的加成反应途径上,靠近孤立反应物存在一个准稳定的分子复合物状态,并且这个分子复合物经单分子重排生成产物的基元过程构成了该反应的定速步骤。根据RRKM理论还估算出相应于单分子重排过程的频率因子和活化熵值。对反应过渡态的前线分子轨道分析表明:在过渡态的形成过程中,反应物系分子之间的HOMO-LUMO和HOMO-HOMO相互作用都起了重要作用。通过比较乙炔与氢化锂单体和二聚体两个加成反应的活化能、活化熵和反应频率因子,指出了这两个反应发生相互竞争的可能性。

The reaction between tartaric acid and choline has been investigated by means of chemical analysis. It has been found that the reaction in anhydrous ethanol is not simple neutralization. The mechanism is related to feeding order. When adding tartaric acid into choline solution, the soluble choline tartrate is formed first, then it reacts with extra tartaric acid to produce choline bitartrate precipitate. When adding choline into tartaric acid solution, a tartaric acid-choline bitartrate molecular complex is...

The reaction between tartaric acid and choline has been investigated by means of chemical analysis. It has been found that the reaction in anhydrous ethanol is not simple neutralization. The mechanism is related to feeding order. When adding tartaric acid into choline solution, the soluble choline tartrate is formed first, then it reacts with extra tartaric acid to produce choline bitartrate precipitate. When adding choline into tartaric acid solution, a tartaric acid-choline bitartrate molecular complex is formed as precipitate first in which the molecule ratio is 1:1. Then the complex reacts with extra choline to produce choline bitartrate. This kind of molecular complex has never been reported in literature. There is solid-solid-solution three phases equilibrium among tartaric acid, choline bitartrate and the molecular complex. The equilibrium constant is about 0.04.

用化学分析法研究酒石酸与胆碱的反应.发现在无水乙醇溶液中反应并非是简单的中和反应,其反应历程与加料次序有关.酒石酸加到胆碱中,则先生成可溶性酒石酸二胆碱盐,然后二盐与过量的酒石酸反应,生成重酒石酸胆碱沉淀.当胆碱加到酒石酸中去时,则先生成酒石酸与重酒石酸胆碱摩尔比为1:1的分子复合物沉淀,而后复合物再与胆碱反应生成重酒石酸胆碱沉淀.此种复合物未见诸于文献.复合物、重酒石酸胆碱盐与酒石酸溶液间存在着固、固、液三相平衡,平衡常数约为0.04.

The ab initio calculation has been performed on the addition of acetylene—lithium hy- dride molecular complex to LiH at 3—21G basis set.The process from the molecular complex to product is the rate—controlling step of the reaction.by the transition state.By comparing the activa- tion energy and activation entrop of this reaction with that of the additions of LiH and its dimer to acetylene,We point out the possibility that these three reactions occur in a competing way in an ac- tual system.

本文用内禀反应坐标法在 RHF/3—21G 水平上对乙炔—氢化锂分子复合物与氢化锂的加成反应进行了量子化学从头计算研究,结果表明在此加成反应的势能曲线上存在一个由乙炔一氢化锂分子复合物与氢化锂进一步缔合而成的亚稳定的分子复合物状态,并且这个新的分子复合物经单分子重排生成产物的基元过程构成了该反应的定速步骤。根据 RRKM 理论还估算出相应于分子内重排过程的A 因子和活化熵值。前线分子轨道分析表明此加成反应途径上存在着两种三体相互作用形式的转变。

 
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