论文标题
量子行走在多环芳烃中
Quantum walks in polycyclic aromatic hydrocarbons
论文作者
论文摘要
芳香性在物理和化学中都是众所周知的现象，并且是芳香族分子的许多独特化学和物理特性的原因。促进多环芳烃稳定性的主要特征是在$ n $碳原子的每个$ 2p_z $轨道中的Delailocalisted $π$ - 电子云。虽然众所周知，杂交$ sp^2 $轨道之间的电子离域化，但本文提出了量子行走，作为发生离域化的机制，并且还获得了这些分子的功能化学结构如何自然而然地从这种结构中产生。我们介绍了在这方面对某些苯甲酸多环芳烃进行的计算结果，并表明基于量子步行的方法确实正确预测了所考虑的分子的反应性位点和稳定性顺序。
Aromaticity is a well-known phenomenon in both physics and chemistry, and is responsible for many unique chemical and physical properties of aromatic molecules. The primary feature contributing to the stability of polycyclic aromatic hydrocarbons is the delocalised $π$-electron clouds in the $2p_z$ orbitals of each of the $N$ carbon atoms. While it is known that electrons delocalize among the hybridized $sp^2$ orbitals, this paper proposes quantum walk as the mechanism by which the delocalization occurs, and also obtains how the functional chemical structures of these molecules arise naturally out of such a construction. We present results of computations performed for some benzoid polycyclic aromatic hydrocarbons in this regard, and show that the quantum walk-based approach does correctly predict the reactive sites and stability order of the molecules considered.
