Correlation between the enthalpy of formation of gaseous atoms from elemental substances and the bond dissociation energy of homonuclear diatomic molecules: Exploratory perspectives on alternative classification schemes for chemical elements

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-11-29 DOI:10.1016/j.comptc.2025.115604

Marco Aurélio Cebim

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Abstract

This study introduces a novel framework for classifying chemical elements grounded in the correlation of energetic parameters associated with chemical bonding in elemental substances under standard conditions. The enthalpy of formation of gaseous atoms (

∆_{f} H^{o}

) and the bond dissociation energy (

BDE

) are employed to define a dimensionless quantity (

β = ∆_{f} H^{o} / BDE

). This parameter reflects the tendency of elements to form simple neutral molecules of the type

X_{n}

. Representative

β

values and other relevant properties are discussed throughout the manuscript. The chemical elements were represented in a scatter plot of

∆_{f} H^{o}

as a function of

BDE

, in which a wide separation between metals and nonmetals (and noble gases) is observed, with metalloids distributed between these two types of elements. Finally, a scatter plot is proposed relating the

β

parameter and electronegativity, in which the chemical elements appear grouped as metals, metalloids, and nonmetals without apparent ambiguity.

Abstract Image

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元素物质形成气态原子的焓与同核双原子分子的键解离能之间的关系：对化学元素分类方案的探索

本研究提出了一种新的化学元素分类框架，该框架基于元素物质在标准条件下化学键相关的能量参数的相关性。用气态原子的形成焓（∆fHo）和键离解能（BDE）来定义一个无因次量（β=∆fHo/BDE）。该参数反映了元素形成Xn型简单中性分子的倾向。具有代表性的β值和其他相关性质在全文中都有讨论。化学元素以散点图（∆fHo）表示为BDE的函数，其中观察到金属和非金属（以及惰性气体）之间有很大的分离，类金属分布在这两种元素之间。最后，提出了β参数与电负性的散点图，其中化学元素按金属、类金属和非金属分组，没有明显的歧义。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.