Density functional investigation on electron-transfer catalysis of cycloreversion of cyclobutane: Radical anion mechanism

The mechanism of cycloreversion of cyclobutane radical anion (c‐C4H 8−) has been investigated at the UB3LYP/6‐31++G(d,p) level, and compared with those of neutral c‐C4H8 and c‐C4H 8+ radical cation. Although both c‐C4H 8− and C2H4 are shown to be Rydberg states unstable with respect to electron ejec...

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Veröffentlicht in:	Journal of computational chemistry 2003-02, Vol.24 (3), p.340-344
Hauptverfasser:	Qu, Zheng-Wang, Zhu, Hui, Zhang, Xing-Kang, Zhang, Qi-Yuan
Format:	Artikel
Sprache:	eng
Schlagworte:	cyclobutane cycloreversion density functional calculations radical anion reaction mechanism
Online-Zugang:	Volltext
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