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Acta Armamentarii ›› 1985, Vol. 6 ›› Issue (4): 56-60.

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Frontier Orbital Theory of 3-Stage Nitration of Toluene

Xiao Heming, sheng Zhongnan, Wang Zunyao   

  • Online:2014-12-25
  • Contact: Xiao Heming

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Abstract:

Toluene and its nitro derivatives have been calculated by the simple Hückel molecular orbital method (HMO) as given in quantum chemistry. The results show that the positional selectivity in the three-stage nitration process of toluene to TNT can very satisfactorily be interpreted by the frontier orbital theory, and that the composition of isomers formed in nitration of m-nitrotoluene is approximately directly proportional to the π HOMO's electron density at its corresponding ring positions.