The graph automorphism group of the dissociation microequilibrium of polyprotic acids

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Nicolás Salas, Justin López and Carlos A. Arango
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引用次数: 0

Abstract

The dissociation micro-states (DMSs) of an N-protic acid are described using set theory notation, which facilitates the mathematical description of the dissociation micro-equilibrium (DME). In particular, the DME constants are easily obtained in terms of the dissociation equilibrium constants and the molar fractions of the DMSs. Representing the DME in terms of graph theory allows us to identify permutations between DMSs that preserve the vertex-edge connectivity of the graph. These permutations, along with their compositions, led to the identification of the direct product C2 × SN of the cyclic group C2 and the symmetric group SN as the graph automorphism group of the microdissociation of N-protic acids with N = 1, 2, …, 6. In this context, the microdissociations are associated with the C2 group while the tautomerizations are related to the SN group.

Abstract Image

聚丙酸解离微平衡的图自形群
利用集合论符号描述了一种 N$ 原酸的解离微态(DMSs),这有助于对解离微平衡(DME)进行数学描述。特别是,根据解离平衡常数和 DMS 的摩尔分数,可以轻松获得 DME 常数。用图论表示 DME,可以确定 DMS 之间的排列组合,从而保持图的顶点-边连接性。这些排列组合以及它们的组成导致确定了循环群 $C_2$ 和对称群 $S_N$ 的直接乘积 $C_2\times S_N$,作为 $N=1,2,\dots,6$ 的 $N$ 原酸微解离的图自形群。在这种情况下,微解离与 $C_2$ 组有关,而同分异构则与 $S_N$ 组有关。
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来源期刊
Reaction Chemistry & Engineering
Reaction Chemistry & Engineering Chemistry-Chemistry (miscellaneous)
CiteScore
6.60
自引率
7.70%
发文量
227
期刊介绍: Reaction Chemistry & Engineering is a new journal reporting cutting edge research into all aspects of making molecules for the benefit of fundamental research, applied processes and wider society. From fundamental, molecular-level chemistry to large scale chemical production, Reaction Chemistry & Engineering brings together communities of chemists and chemical engineers working to ensure the crucial role of reaction chemistry in today’s world.
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