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Electrophilic aromatic substitution regioselectivity for benzene derivatives in terms of cationic localization energies from semiempirical quantum chemical computations |
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| Authors: | Alexei N Pankratov |
| Institution: | Department of Chemistry, N. G. Chernyshevskii Saratov State University, 83 Astrakhanskaya Street, Saratov 410026, Russian Federation |
| Abstract: | Cationic localization energies (Λ+) for the interaction of monosubstituted benzenes with nitronium cation have been computed by the PM3 method. Yields (Y) of nitration isomeric products correlate linearly with the Λ+ values. The lnY=a+bΛ+ expressions agree both with Arrhenius equation and with linear free energy relationships. |
| Keywords: | Electrophilic aromatic substitution Benzene derivatives Cationic localization energy Linear free energy relationships Semiempirical quantum chemical computation |
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