Abstract
The nitrenium ions of formula C6NH6 + arising from the reaction between benzene molecules and atomic nitrogen ions, N + (3P), are studied by means of theoretical methods so that their structures and relative stabilities are investigated. All calculations are carried out by using the DFT hybrid functional B3LYP in conjunction with the split valence 6-31G* basis set.
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Di Stefano, M., Rosi, M., Sgamellotti, A. (2004). C6NH6 + Ions as Intermediates in the Reaction between Benzene and N + Ions. In: Laganá, A., Gavrilova, M.L., Kumar, V., Mun, Y., Tan, C.J.K., Gervasi, O. (eds) Computational Science and Its Applications – ICCSA 2004. ICCSA 2004. Lecture Notes in Computer Science, vol 3044. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-24709-8_44
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DOI: https://doi.org/10.1007/978-3-540-24709-8_44
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