Abstract
The proton affinity (PA) energies of fluoro derivatives of benzene, toluene, andm-xylene were obtained fromab initio MP2-FC/6-31G* calculations and compared with experimental results. Protonated forms of the molecules, resulting from different ways of proton addition, were studied. Relative concentrations of isomeric arenonium ions were calculated and compared with the results of NMR studies on arenonium ions in solutions.
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Published inIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 1847–1849, November, 2000.
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Borisov, Y.A. Proton affinities of fluoro derivatives of benzene, toluene, andm-xylene fromab initio MP2 calculations. Russ Chem Bull 49, 1820–1822 (2000). https://doi.org/10.1007/BF02494916
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DOI: https://doi.org/10.1007/BF02494916