Density Functional Theory Study on the Nitration of Halobenzene by Nitronium Ion

The rate determining steps of isomeric ortho, meta and para nitrations of fluorobenzene and chlorobenzene have been theoretically investigated at the B3LYP/6‐311G* level. Stationary points of the step involving reactant, transition state and intermediate complexes were successfully located and chara...

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Veröffentlicht in:	Journal of the Chinese Chemical Society (Taipei) 2006-10, Vol.53 (5), p.1005-1015
Hauptverfasser:	Chen, Li-Tao, Chen, Guang-Ju, Xiao, He-Ming
Format:	Artikel
Sprache:	eng
Schlagworte:	Chlorobenzene Fluorobenzene Nitration mechanism Substituent effects
Online-Zugang:	Volltext
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