Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (06): 527-531.doi: 10.3866/PKU.WHXB20020611

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Theoretical Studies of the Bending Transformation of Nitronium and Nitrogen Dioxide

Cao Yang;Lü Chun-Xu;Lü Zao-Sheng;Cai Chun;Wei Yun-Yang;Li Bin-Dong   

  1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094;School of Chemical and Environmental Engineering, Wuhan University of Science and Technology, Wuhan 430081
  • Received:2001-12-21 Revised:2002-03-11 Published:2002-06-15
  • Contact: Cao Yang E-mail:caoyang1204@sina.com

Abstract: Density functional theory (DFT) with the B3LYP method and 6-311+G* basis set has been employed to investigate the geometries and other properties of ,NO2 and some other molecules, ions and their transitional or excited states that concern the mechanism of aromatic nitration. Furthermore, the relative energies and other properties of these substances have been studied with the bond angle ranging from 90° to 180° at fixed bond length at the same level. From the results obtained, the occurrence possibilities of various nitration mechanisms, including electrophilic reaction mechanism and electron transfer mechanism, have been discussed. Each possibility depends on the first ionization potential and electron richness of aromatic substrates. Polar solvents are considered to be favorable for nitration reactions. The works reported here are ready for the further theoretical and experimental studies of the mechanism of nitration.

Key words: Nitration, Nitronium, Bending, Electron transfer, Density functional theory (DFT)