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Can the quasi-molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2022-10-28 , DOI: 10.1002/qua.27036
António J. C. Varandas 1, 2, 3
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2022-10-28 , DOI: 10.1002/qua.27036
António J. C. Varandas 1, 2, 3
Affiliation
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Using our recent concept of quasi-molecule, we comment on the physical basis of the Periodic Table for the enumeration of Polyatomic Aromatic Hydrocarbons (PAH6), and Dias aufbau units on which it was based. The method here presented uses a mathematical Lemma and employs quantum chemistry calculations for the quasi-molecules (tiles) that are embedded on the parent molecule: if planar, all tiles must be planar and share the same plane. Case studies include prototypical PAHs that originate from by adding or aufbau units, some radicals like , members of the family, and [n]triangulenes. Although a demonstration by examples is impracticable due to number and time limitations, a simplified approach based on generalized quasi-molecules is suggested. Apparently unreported thus far, the structures of a few novel planar molecules are presented, and so are difficulties often uncontested in assessing planarity via common quantum chemistry calculations.
中文翻译:
准分子概念能否帮助破译平面性?多环芳烃案例
使用我们最近的准分子概念,我们评论了用于列举多原子芳烃 (PAH6) 的元素周期表的物理基础,以及它所基于的 Dias aufbau 单元。这里介绍的方法使用数学引理,并对嵌入母体分子上的准分子(瓦片)采用量子化学计算:如果是平面的,则所有瓦片必须是平面的并且共享同一平面。案例研究包括源自 通过增加 或者 aufbau 单位,一些部首像 , 的成员 家庭和[n] triangulene。尽管由于数量和时间限制无法通过示例进行演示,但建议采用基于广义准分子的简化方法。到目前为止显然没有报道,一些新型平面分子的结构被提出,因此在通过常见的量子化学计算评估平面性时,困难往往是无可争议的。
更新日期:2022-10-28
中文翻译:
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准分子概念能否帮助破译平面性?多环芳烃案例
使用我们最近的准分子概念,我们评论了用于列举多原子芳烃 (PAH6) 的元素周期表的物理基础,以及它所基于的 Dias aufbau 单元。这里介绍的方法使用数学引理,并对嵌入母体分子上的准分子(瓦片)采用量子化学计算:如果是平面的,则所有瓦片必须是平面的并且共享同一平面。案例研究包括源自