互变异构的

Then, by using another tautomer (2H-indazole form), all of the above processes were repeated to investigate the effect of tautomerism upon the QSAR modelling.

对所有化合物采用另一异构形式重复上述过程，以探讨互变异构对QSAR建模的影响。

As to thymine, the bond energy of the ion with the most stable tautomer of the free nucleic acid base is the weakest among the three tautomer＇ s complexes, and that of the ion with least stable tautomer of the free nucleic acid base is the strongest .

在互变异构体复合物中，键能是依赖于金属离子成键的位置，而总能量取决于全部的原子和它们之间的相对位置，这可能是造成几种互变异构体复合物键能和总能量变化趋势并不一致的原因。

It has been shown that tautomerism has a significant effect on the QSAR modelling, and the models obtained from 1H-indazol tautomeric form always represent higher quality than those from 2H-indazol tautomer, which indicates that 1H-indazol tautomer of the indazolyl urea is probably the active form when binding with the TRPV1 channel protein. It has also been demonstrated that the theoretical descriptors derived from electrostatic potentials on molecular surface together with the GETAWAY descriptors can be well used to express the quantitative structure-activity relationship of indazolyl urea TRPV1 channel antagonists.

结果表明：互变异构对QSAR结果具有一定的影响，采用1H-吲唑异构形式得到的模型，在质量上均高于采用2H-吲唑异构体，预示着1H-吲唑异构体更有可能是吲唑脲类分子的活性异构形式；分子表面静电势参数结合GETAWAY参数可以较好地用于描述TRPV1通道拮抗剂分子结构与其活性间的定量关系。

The ground-state structures of 8 tautomers of cytosine were fully optimized at B3LYP/6-311+G(superscript **) level, and the tautomerism of 6 relatively stable tautomers of cytosine was studied.

用该方法对胞嘧啶分子的8种异构体构型进行了充分优化，研究了其中能量较低的6种胞嘧啶异构体的互变异构化过程。

The results demonstrate that the platinum adducts influence moderately on tautomeric equilibrium, but do not change the relative stability of tautomers whether in gas phase or in aqueous solution.

结果表明：顺铂的键连引起了互变平衡的变化，但是各互变异构体之间的相对稳定性顺序并没有改变。

The total energy, standard enthalpy, standard entropy and standard free energy were obtained. The calculations show that 5-fluorouracil and 5-chlorouracil existing as the dione forms are the predominant isomers in the gas and aqueous phases. The entropy effect on the Gibbs free energy of 5-fluorouracil and 5-chlorouracil is very small and there is little significance for the tautomeric equilibria.

Onsager反应场溶剂模型用于水相的计算计算结果表明，5-氟尿嘧啶和5-氯尿嘧啶在气相中和水相中主要以双酮形式存在5-氟尿嘧啶和5-氯尿嘧啶的熵效应小，对互变异构平衡没有显著的影响，而焓变对互变异构产生了主要的影响。

he conformational properties of 6 possible tautomers of 5-fluorouracil or 5-chlorouracil were studied by using HF/3-21G method.

采用HF/3-21G方法，对6种气相和水相中可能存在的5-氟尿嘧啶(和5-氯尿嘧啶)互变异构体进行了构象分析。

The conformational properties of 6 possible tautomers of 5-fluorouracil or 5-chiorouracil were studied by using HF/3-21G method.

采用HF/3-21G方法，对6种气相和水相中可能存在的5-氟尿嘧啶（和5-氯尿嘧啶）互变异构体进行了构象分析。

On this basis, preference conformations of tautomers were calculated by the B3LYP/6-311＋G** method, both in the gas and aqueous phases, with full geometry optimization.

采用B3LYP/6-311＋G**方法对处于优势构象时的各互变异构体进行了几何全优化，并计算出它们的总能量、焓、熵、吉布斯自由能。

On this basis, preference conformations of tautomers were calculated by the B3LYP/6-311+G(superscript **) method, both in the gas and aqueous phases, with full geometry optimization. The Onsager solution theory model was employed for aqueous solution calculations.

采用B3LYP/6-311+G方法对处于优势构象时的各互变异构体进行了几何全优化，并计算出它们的总能量、焓、熵、吉布斯自由能。

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！