Riera Aroche Raúl, Ortiz García Yveth M, Sánchez Moreno Esli C, Riera Leal Lizbeth, Machado Sulbarán Andrea C, Riera Leal Annie
Department of Research in Physics, University of Sonora, 83000, Hermosillo, Mexico.
Research and Higher Education Center of UNEPROP, Boulevar José María Escrivá de Balaguer 157. Colonia Villas del Palmar, C.P. 83105, Hermosillo, Sonora, Mexico.
Sci Rep. 2025 Jul 11;15(1):25110. doi: 10.1038/s41598-025-10722-7.
Bioinformatics models illustrate interactions among aromatic rings. Aromatic molecules and groups exist in multiple systems, ranging from biological substances to materials. However, the nature of these non-covalent interactions remains a matter of controversy and uncertainty. This study presents a theoretical approach to uncover the code behind π-π non-covalent interactions using benzene dimers as a prototype. Orbital and electrostatic interactions influence the solid-state conformation of these complexes. Electron delocalization occurs from the donor benzene into the empty lobe of the p orbital of one carbon atom in the acceptor benzene. The associated charge transfer accounts for the interaction energy between the dimers, functioning like a highly entangled qubit. Additionally, from a quantum-mechanical perspective, the response to an optical radiation field is regarded as an interaction that causes the field to mix the energy levels of the electronic system. Here, we present our analysis of the parallel alignment of aromatic coupling and light-π interactions based on our model of electron pairs in oscillatory resonant quantum states.
生物信息学模型阐释了芳香环之间的相互作用。芳香分子和基团存在于多个系统中，从生物物质到材料不等。然而，这些非共价相互作用的本质仍然存在争议和不确定性。本研究提出了一种理论方法，以苯二聚体为原型来揭示π-π非共价相互作用背后的密码。轨道和静电相互作用影响这些配合物的固态构象。电子离域从供体苯转移到受体苯中一个碳原子的p轨道的空叶中。相关的电荷转移解释了二聚体之间的相互作用能，其作用类似于高度纠缠的量子比特。此外，从量子力学的角度来看，对光辐射场的响应被视为一种使场混合电子系统能级的相互作用。在此，我们基于振荡共振量子态中的电子对模型，展示了对芳香耦合与光-π相互作用平行排列的分析。
