Bond resonance energy as an indicator of local aromaticity
Bond resonance energy as an indicator of local aromaticity
复制标题
DOI：
10.1246/bcsj.80.1518
复制
发表时间：
2007-08-15
影响因子：
4
通讯作者：
Kanno, Hideaki
中科院分区：
文献类型：
--
作者：
Aihara, Jun-ichi;Ishida, Toshimasa;Kanno, Hideaki
根据定义，键共振能（BRE）代表给定π键对芳香性的贡献。 pi 系统中的最小 BRE 是动力学稳定性的良好衡量标准。研究发现，外围π键的BRE不仅与π键所属环的芳香性谐振子模型（HOMA）指数相关，而且还与局部芳香性的相应芳香性键序指数（BOIA）相关。因此，外围π键的BRE可以用作至少对于多环芳烃（PAH）的局部芳香性的能量指示剂。
By definition, bond resonance energy (BRE) represents the contribution of a given pi-bond to aromaticity. The minimum BRE in a pi-system is an excellent measure of kinetic stability. It was found that the BRE for a peripheral,pi-bond correlated not only to the harmonic oscillator model of aromaticity (HOMA) index for a ring, to which the pi-bond belongs, but also to the corresponding bond-order index of aromaticity (BOIA) for local aromaticity. Thus, the BRE for a peripheral pi-bond can be used as an energetic indicator of local aromaticity at least for polycyclic aromatic hydrocarbons (PAHs).