Correlation between ring-proton affinities and C1s binding energies. Application to monosubstituted benzenes |
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| Authors: | J. Catal n,M. Y n ez |
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| Affiliation: | Departamento de Química Física y Química Cuántica, Centro Coordinado CSIC-UAM, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, Cantoblanco, Madrid-34, Spain |
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| Abstract: | Ab initio calculations, using a STO-3G minimal basis set, on ring-protonation of monosubstituted benzene derivatives has shown that there is a linear correlation between the C1s binding energy and the proton affinity of each position. Therefore it is possible to estimate, in a very economic way, ring-proton affinities. |
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