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  • 1
    Electronic Resource
    Electronic Resource
    An ab initio study of electrophilic aromatic substitution (1999)
    Springer
    Theoretical chemistry accounts 102 (1999), S. 78-86 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Proton affinity ; Protodetritiation ; Protonation ; Orientation ; Alternant hydrocarbon
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050475
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