An ab initio study of electrophilic aromatic substitution |
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| Authors: | Daniel Zerong Wang Andrew Streitwieser |
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| Institution: | (1) Department of Chemistry, University of California, Berkeley, CA 94720-1460, USA, US |
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| Abstract: | Proton affinities are calculated at all reactive positions for the normal benzenoid hydrocarbons, benzene, naphthalene, phenanthrene
and anthracene, a strained benzenoid hydrocarbon, biphenylene, and a nonalternant hydrocarbon, fluoranthene, and the results
are compared to experimental protodetritiation rates. Methods used include PM3 and Hartree-Fock calculations at the STO-3G,
3-21G*, 6-31G* and MP2//6-31G* levels. Generally good agreement is found between theory and experiment with 6-31G* giving
the best correlations.
Received: 11 June 1998 / Accepted: 3 September 1998 / Published online: 23 February 1999 |
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| Keywords: | : Proton affinity Protodetritiation Protonation Orientation Alternant hydrocarbon |
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