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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dealing with Quasi-Ring Formation by Two Hydrogen Bonds. Cooperativity Analysis with Delocalization Indices
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Dealing with Quasi-Ring Formation by Two Hydrogen Bonds. Cooperativity Analysis with Delocalization Indices

机译：通过两个氢键处理拟环形成。带有离域指数的合作性分析

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The quasi-ring formation between monomers structurally similar to DNA base pairs which interact with more than one hydrogen bond may show an extra stabilization linked with the delocalization of π electrons, commonly known as resonance-assisted hydrogen bonds (RAHB). Our aim is to reach a further understanding of their interaction energy and to find out if π delocalization associated with RAHB is an important contribution to it. Pairwise and ncentered electron delocalization indices have been used to study qualitatively the interaction energies. From our results, delocalization indices on hydrogen bonds are helpful to classify their strength and to assess that delocalization within the quasi-ring is not the main component in the sense of energetically assisting the formation of the second HB. In addition, this idea is reinforced by considering the π contribution of the n-centered delocalization index within the ring, which is not directly related to interaction energy. Regarding our results, ring reorganization energy (E_(RiR)) appearing when going from one HB to the quasi-ring formation is mainly due to the electron reorganization within the individual fragments, accounted for by the use of delocalization indices of the main skeleton.
机译：在结构上类似于与多个氢键相互作用的DNA碱基对的单体之间的准环形成可能显示出与π电子的离域有关的额外稳定性，通常称为共振辅助氢键（RAHB）。我们的目的是进一步了解它们的相互作用能，并发现与RAHB相关的π脱位是否对此起重要作用。成对和中心电子离域指数已用于定性研究相互作用能。根据我们的结果，氢键的离域指数有助于对其强度进行分类，并有助于从力上辅助第二HB的意义上评估准环内的离域不是主要成分。另外，通过考虑环内以n为中心的离域指数的π贡献来加强此思想，这与交互作用能量没有直接关系。关于我们的结果，从一个HB到准环形成时出现的环重组能（E_（RiR））主要是由于单个片段中的电子重组，这是通过使用主骨架的离域指数来解释的。

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