School of Science, Beijing Institute of Technology, Beijing 100081, China.
Org Lett. 2010 Nov 5;12(21):4824-7. doi: 10.1021/ol102012d.
The most refined nucleus-independent chemical shift index (NICS(0)(πzz)) and the extra cyclic resonance energies (ECREs), based on the block localized wave function (BLW) method, show that the aromaticity of all azines is like that of benzene. The same is true for aza-naphthalenes relative to naphthalene. The lower relative energies of isomers with vicinal N's are due to the weakness of NN bonds rather than to reduced aromaticity.
最精细的核独立化学位移指数 (NICS(0)(πzz)) 和额外的循环共振能 (ECREs)，基于块局域波函数 (BLW) 方法，表明所有嗪类的芳香性与苯相似。氮杂萘与萘相比也是如此。邻位氮的异构体的相对能量较低是由于 NN 键的强度较弱，而不是芳香性降低。
