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<p>Isoelectronic molecules, despite having identical numbers of valence electrons and geometrically similar structures, can exhibit markedly different thermochemical behavior. These differences are especially evident in bond dissociation enthalpies (BDEs), which reflect how electronic structure influences molecular stability. In this work, we investigate a series of 9- and 15-valence-electron AO and OAO species from the first and second row of the periodic table—specifically BeO⁻, MgO⁻, BO, AlO, CO⁺, SiO<sup>+</sup> and their triatomic analogs BeO₂⁻, MgO<sub>2</sub>⁻, BO₂, AlO<sub>2</sub>, CO₂⁺ and SiO<sub>2</sub><sup>+</sup>—using a high-level quantum chemical method. We compute and compare BDEs for various dissociation pathways and analyze how substitution of the central atom alters bonding patterns and energetic stability.</p>

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Dissociation enthalpies of first and second row AO and OAO species: high level quantum chemical calculations

  • 期刊论文

  • 发表日期：

    2025年8月23日

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  • Nastasia Mauger,
  • Kenneth D. Jordan,
  • Joel F. Liebman

摘要

Isoelectronic molecules, despite having identical numbers of valence electrons and geometrically similar structures, can exhibit markedly different thermochemical behavior. These differences are especially evident in bond dissociation enthalpies (BDEs), which reflect how electronic structure influences molecular stability. In this work, we investigate a series of 9- and 15-valence-electron AO and OAO species from the first and second row of the periodic table—specifically BeO⁻, MgO⁻, BO, AlO, CO⁺, SiO+ and their triatomic analogs BeO₂⁻, MgO2⁻, BO₂, AlO2, CO₂⁺ and SiO2+—using a high-level quantum chemical method. We compute and compare BDEs for various dissociation pathways and analyze how substitution of the central atom alters bonding patterns and energetic stability.