Gas-Phase Nitrosation of Benzene: Theoretical Investigations
01 January 1986
The structures and energetic involved in the nitrosation of benzene are explained by means of ab initio molecular orbital computations. The effects of polarization functions and electron correlation are included in these calculations. Good agreement is obtained in cases where experimental energies are available. The nitrosation of ethylene is considered as a model system to simulate the behavior of the large nitroslycation (NO)+/benzene system. Detailed comparison reveals that careful use of such model system can yield useful information.