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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bond Fragility Spectra for the Double Proton-Transfer Reaction in the Formic Acid-Type Dimers
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Bond Fragility Spectra for the Double Proton-Transfer Reaction in the Formic Acid-Type Dimers

机译：用于双质子转移反应的粘合脆性光谱在甲酸型二聚体中

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摘要

The newly developed method of fragility spectra for observation of bond breaking and formation upon a reaction has been applied to the canonical reaction series of the double proton transfer (DPT). Formic acid and its thio-analogues HCXYH (X, Y = 0, 5) have been chosen for the analysis. Very accurate linear correlations have been determined between the nondiagonal elements of the connectivity matrix, essential for the method, and the Wiberg bond orders for the corresponding bonds. Relation of the slope of this correlation to the global softness and to the atomic numbers of the bonded atoms has been proved, thus corroborating the c-DFT formula describing the fragility spectra. The electron density changes in bonds, as observed by the fragility spectra, are in harmony with the curvature diagrams reported by other authors.
机译：用于观察反应后粘合和形成的新开发的脆性光谱方法已经应用于双质子转移（DPT）的规范反应系列。 已选择甲酸及其硫代 - 类似物HCXYH（X，Y = 0,5）用于分析。 已经在连接矩阵的非衔接元件之间确定了非常精确的线性相关性，对于该方法，以及对应键的Wiberg键命令。 已经证明了这种相关性与全局柔软度和原子数的关系的关系，从而证实了描述脆性光谱的C-DFT公式。 由脆性光谱观察的键的电子密度变化与其他作者报告的曲率图相和谐。

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