Which NICS aromaticity index for planar π rings is best?
Which NICS aromaticity index for planar π rings is best?
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DOI：
10.1021/ol0529546
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发表时间：
2006-03-02
期刊：
影响因子：
5.2
通讯作者：
Schleyer, PV
中科院分区：
文献类型：
--
作者：
Fallah-Bagher-Shaidaei, H;Wannere, CS;Schleyer, PV
五个日益复杂的芳香性指数，核独立的化学位移（NICS）的基础上，对一组统一的芳香稳定能（ASE）的75个单和多杂环五元环进行了评估。虽然所有NICS方法都给出了可接受的统计相关性，但最基本的基础指数NICS（0）（pi zz）（基于pi对平面外zz张量分量的贡献）在统计学上（cc = 0.980）和实践中表现最好。易于计算的NICS（1）（zz）索引是一个有用的替代方案（cc = 0.968）。
Five increasingly sophisticated aromaticity indexes, based on nucleus-independent chemical shifts (NICS), were evaluated against a uniform set of aromatic stabilization energies (ASE) for 75 mono- and polyheterocyclic five-membered rings. While acceptable statistical correlations were given by all of the NICS methods, the most fundamentally grounded index, NICS(0)(pi zz) (based on the pi contribution to the out-of-plane zz tensor component), performed best statistically (cc = 0.980) and in practice. The easily computable NICS(1)(zz) index is a useful alternative (cc = 0.968).