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Kekulé结构数作为共振论的一个重要指标,广泛用于预测共轭体系的稳定性等各项理化性质。本文提出一种新的Kekulé计数算法,该方法基于单链表动态存储策略和回溯遍历原理,实现了运算中内存的动态分配,且能应用于所有共轭体系。通过对多达150个碳原子、2.6×10~8个以上Kekulé结构式的一系列典型分子的计算结果,充分验证了其通用性和准确性。该算法不仅能给出指定分子的Kekulé结构数,而且能够给出具体每个Kekulé结构的化学键合信息,计算结果可进一步用于求解近似KVB价键模型。同时该算法也为包括富勒烯、纳米管在内大体系共轭分子的Kekulé计数提供了一个新的途径。
As an important indicator of resonance theory, Kekulé structure number is widely used to predict the physicochemical properties such as the stability of conjugate system. In this paper, a new Kekulé counting algorithm is proposed. This method is based on single-linked list dynamic storage strategy and backtracking traversal principle, which realizes the dynamic memory allocation in computing and can be applied to all conjugate systems. Through the calculation of a series of typical molecules with Kekulé structure of up to 150 carbon atoms and 2.6 × 10 ~ 8 Kevulé formulas, its versatility and accuracy are fully verified. The algorithm not only gives the Kekulé structure number of a given molecule, but also gives the chemical bonding information for each specific Kekulé structure. The calculation result can be further used to solve the approximate KVB valence bond model. At the same time, the algorithm provides a new way for Kekulé counting of large molecular conjugates including fullerenes and nanotubes.