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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Proton transfer of formamide plus nH(2)O (n=0-3): Protective and assistant effect of the water molecule
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Proton transfer of formamide plus nH(2)O (n=0-3): Protective and assistant effect of the water molecule

机译：甲酰胺与nH（2）O（n = 0-3）的质子转移：水分子的保护和辅助作用

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摘要

The interconversion process from formamide to its enol form formamidic acid (FM --> FA) can be regarded as a model for tautomerization of larger nucleic acid bases which may be responsible for the spontaneous point mutation in DNA. The present paper describes a study of structural tautomer interconversion and the relative stabilizing influences of water for formamide-(H2O)(n) and the enol form formamidic acid-(H2O) (n = 0-3), by means of B3LYP exchange and correlation functions. In the vicinity of formamide (FM) and formamidic acid (FA), three different regions are considered. Water in two of them can protect formamide from tautomerizing, while in the third one works oppositely. The protective and assistant effects of water molecules in the same and different regions have been discussed in detail with the number of water molecules increasing. The calculated results offer us a new insight into the structural tautomer interconversion of FM.
机译：从甲酰胺到其烯醇式甲酰胺酸（FM-> FA）的相互转化过程可以看作是较大核酸碱基互变异构的模型，这些碱基可能是DNA中自发点突变的原因。本文描述了结构互变异构体互变的研究以及水对甲酰胺-（H2O）（n）和烯醇式甲酰胺酸-（H2O）（n = 0-3）的相对稳定影响的方法，该方法通过B3LYP交换和相关函数。在甲酰胺（FM）和甲酰胺酸（FA）附近，考虑了三个不同的区域。其中两个中的水可防止甲酰胺互变异构，而第三个中的水则相反。随着水分子数目的增加，已经详细讨论了在相同和不同区域中水分子的保护和辅助作用。计算结果为我们提供了对FM结构互变异构体互变的新见解。

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