互变异构的

The calculated results indicate that water in two of them can protect formamide from tautomerizing, while in the third one works oppositely, exactly the same as the situations in gas phase.

使用B3LYP密度范函的计算方法，在B3LYP/6-311++G**的基组条件下运用SCRF溶液模型研究了溶液环境对甲酰胺互变异构的影响。

The reaction mechanism of thione-thiol tautomerism for 2,6-dithiopurine obtained from proton transfer has been investigated by DFT B3LYP method with 6-311＋G basis set. The reaction enthalpies, activation energies, activation free energies and the rate constants of tautomerism were obtained.

采用密度泛函B3LYP方法，在6-311＋G基组水平上对2，6-二巯基嘌呤质子转移引起的硫醇式与硫酮式互变异构反应进行了计算研究，获得了互变异构过程的反应焓、活化能、活化吉布斯自由能和质子转移反应的速率常数等性质。

Photoinduced tautomerization of DMBDK in acetonitrile was studied by means of UV and fluorescence spectroscopy.

通过紫外和荧光光谱研究了DMBDK在乙腈溶液中的光致互变异构行为，结果表明，荧光光谱可用于跟踪某些β-二酮化合物的互变异构过程。

The above view of isomerization between the structure of olefine alcohol and olefine ketone can succeed to explain that the structure and properties of C〓 Fullerols change with the pH value of its solution.

作者提出的上述富勒醇的结构以及烯醇与烯酮的互变异构的观点能成功地解释C〓、C〓富勒醇的结构随其溶液pH值的变化而发生变化的现象。

The results are in good agreement with available experimental results. The entropy effect on the Gibbs free energies of 6-thioxanthine base is very small and there is little significance for the tautomeric equilibria of the base.

计算结果同已有实验结果一致。6-硫代黄嘌呤异构化的熵效应小，对互变异构平衡几乎没有显著的影响，而焓变对互变异构产生了主要的影响。

The mechanism of clonidine conformational isomerization and tautomeric reaction has been studied and the geometric parameters of transition states have been located by B3LYP/6-31G**.

为了考察氯苯的共轭效应对可乐定互变异构体稳定性的影响，在B3LYP/6-31G**水平上，研究了2-氨基-2-咪唑啉的互变异构化反应机理。

In the first part, the prototropic hydroxy-oxo tautomerisms of 2 (1H)- pyridones/2-hydorxypyridines, one of the most important model systems in molecular biology, have been investigated with self-consistent reaction field method based on continuum model. The influence of the nature and position of substituent groups, the existence of intramolecular hydrogen bonding and tautomeric competition between 2-hydroxy and 4-hydroxy on the tautomeric equilibria have also been examined.

第一部分，首先从溶剂敏感的异构化性质入手，用基于连续介质的自洽反应场理论方法对一类重要的生化模型体系—2（1H）-吡啶酮／2-羟基吡啶互变异构体系进行了研究，系统地考察了取代基性质、取代基位置、分子内氢键的形成以及互变异构竞争的存在对异构化平衡的影响。

The influence of binding of cisplatin adducts on tautomeric equilibrium of guanine was investigated using quantum chemical method. The monoaqua adduct [Pt(NH3)2Cl(H2O)]＋and the diaqua adduct [Pt(NH3)2(H2O)2]2＋were chosen for coordination to the N(7) site of guanine tautomers.

使用量子化学MPW1PW方法，优化了顺铂键连到DNA碱基-鸟嘌呤及互变异构体N7形成的配合物的构型，同时用MP2方法计算其能量，以研究顺铂对鸟嘌呤互变异构作用的影响。

And we also research the impact of methylating on hydrogen bond and stacked bond in base pairs under considering water molecules.

研究结果表明，烷基化之所以能造成碱基错配是它可使碱基的质子迁移或烯醇互变现象容易发生，改变原有原子的电荷分布或配对模式，同时碱基自身的互变异构体会跟烷基作用，致使互变异构体能够稳定存在，影响正常碱基配对，引起碱基诱变，造成生理疾病的发生。

For the isolated Uracil, the shift of the appropriate hydrogen atoms can generate many different tautomers. Moreover, theoretical studies demonstrate that some tautomers of Uracil possibly result in the mispair of nucleic acid base pairs.

通过氢原子的转移，脲嘧啶可以产生许多互变异构体，而且研究表明它的一些互变异构形式可能会导致碱基的错配。

She gently rebuff ed him, but agreed that they could be friends

她婉言拒绝了，但同意作为朋友相处。

If in the penal farm, you were sure to be criticized.

要是在劳改农场，你等着挨绳子吧！