Apriliyanto Yusuf Bramastya, Battaglia Stefano, Evangelisti Stefano, Faginas-Lago Noelia, Leininger Thierry, Lombardi Andrea
Laboratoire de Chimie et Physique Quantiques-IRSAMC, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse Cedex, France.
Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto 8, I-06123 Perugia, Italy.
J Phys Chem A. 2021 Nov 18;125(45):9819-9825. doi: 10.1021/acs.jpca.1c06402. Epub 2021 Nov 4.
In this work, we investigate a particular class of carbon nanocones, which we name graphannulenes, and present a generalized Hückel rule (GHR) that predicts the character of their ground state based on simply the three topological indices that uniquely define them. Importantly, this rule applies to both flat and curved systems, encompassing a wide variety of known structures that do not satisfy the "classic" 4 + 2 rule such as coronene, corannulene, and Kekulene. We test this rule at the Hückel level of theory for a large number of systems, including structures that are convex and flat, with a saddle-like geometry, and at the CASSCF level of theory for a selected representative subset. All the performed calculations support the GHR that we propose in this work.
在这项工作中，我们研究了一类特殊的碳纳米锥，我们将其命名为石墨环烯，并提出了一种广义休克尔规则（GHR），该规则仅基于唯一确定它们的三个拓扑指数来预测其基态性质。重要的是，该规则适用于平面和弯曲系统，涵盖了各种不满足“经典”4 + 2规则的已知结构，如 coronene、corannulene 和 Kekulene。我们在休克尔理论水平上对大量系统测试了该规则，包括凸面和平坦结构、具有鞍状几何形状的结构，并在 CASSCF 理论水平上对选定的代表性子集进行了测试。所有进行的计算都支持我们在这项工作中提出的广义休克尔规则。
