A. G. Turovets, V. I. Danilova
Aug 1, 1973
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Journal
Soviet Physics Journal
Abstract
The CNDO/2 method (complete neglect of differential overlap for valence electrons) [1] was used to calculate the models of molecules of toluene (I), nitrobenzene (II), o-nitrotoluene (III), and 2,4-dinitrotoluene (IV). The π- and σ-electronic structure of these molecules was discussed in the ground electronic state. A comparison of the total energies of various forms of III and IV molecules was used to determine the most likely pathway of conversion of the aci-nitro form into the nitro form and to estimate the activation energy of this process.