ISSN:
1432-2234
Schlagwort(e):
Key words: Proton affinity
;
Protodetritiation
;
Protonation
;
Orientation
;
Alternant hydrocarbon
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050475
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