Reduced HOMO-LUMO gap as an index of kinetic stability for polycyclic aromatic hydrocarbons
Reduced HOMO-LUMO gap as an index of kinetic stability for polycyclic aromatic hydrocarbons
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DOI：
10.1021/jp990092i
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发表时间：
1999-09-16
影响因子：
2.9
通讯作者：
Aihara, J
中科院分区：
文献类型：
--
作者：
Aihara, J
折合的HOMO-LUMO能隙定义为分子的HOMO-LUMO能隙除以假设的多烯参考物的HOMO-LUMO能隙，可用作多种多环芳烃(PAHs)的动力学稳定性指标。HOMO-LUMO能隙的减小表明HOMO对拓扑共振能的降低有贡献。总体而言，HOMO-LUMO间隙减少的多环芳烃在化学上非常活跃。全苯基碳氢化合物在动力学上非常稳定，HOMO-LUMO间隙减小很大。许多具有大的HOMO-LUMO能隙的多环芳烃分子是非金属一维苯类聚合物的闭壳亚结构。
A reduced HOMO-LUMO gap, which is defined as the HOMO-LUMO energy separation of a molecule divided by that of the hypothetical polyene reference, can be used as an index of kinetic stability for a variety of polycyclic aromatic hydrocarbons (PAHs). The reduced HOMO-LUMO gap < 1.00 indicates that the HOMO contributes to the decrease in the topological resonance energy. In general, PAHs with reduced HOMO-LUMO gaps < 1.30 are chemically very reactive. Fully benzenoid hydrocarbons are kinetically very stable with very large reduced HOMO-LUMO gaps. Many of the PAH molecules with large reduced HOMO-LUMO gaps are closed-shell substructures of nonmetallic one-dimensional benzenoid polymers.