Crystalline radical cations of bis-BN-based analogues of Thiele's hydrocarbon.
Zhuofeng XieYuyang DaiManling BaoZhongtao FengWenjuan WangChunmeng LiuXinping WangYuanting SuPublished in: Chemical communications (Cambridge, England) (2022)
Two radical cations of bis-BN-based analogues of Thiele's hydrocarbons were facilely synthesized, fully characterized, and theoretically investigated. One-electron oxidation leads to the reduced bond length alternation and NICS values of the central C 4 N 2 rings, suggesting the decreasing antiaromatic character. The spin density of the radical cations is significantly delocalized over the central linkers with a small contribution from two terminal N-heterocyclic boryl units.