Quantenchemische Untersuchungen zum Mechanismus der elektrophilen Substitution; Zur Rolle von σ‐ und π‐Komplexstrukturen protonierter Aromaten unterschiedlicher Reaktivität

Theoretical Studies to the Electrophilic Attack. VIII. The Protonated Pyrrole The potential surface of protonated pyrrole was analysed for minima and saddle points of first and higher order by special numerical methods. The calculations were carried out on the basis of semiempirical methods tested in the past on related cationic systems. The relative energies of face protonated pyrrole, the σ‐complexes and H‐bridged structures were compared with recent results on the benzene‐H+ system to interprete the H‐shifts in the cation and the intermediates in the proton exchange reaction. Theoretical suggestions for solvatation effects are considered in the discussion. One of the most striking results is the high barrier for the H‐shift from the N‐protonated form to the α‐position.

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Quantenchemische Untersuchungen zum Mechanismus der elektrophilen Substitution; Zur Rolle von σ‐ und π‐Komplexstrukturen protonierter Aromaten unterschiedlicher Reaktivität

Cited by 12 publications

References 4 publications

ChemInform Abstract: QUANTENCHEMISCHE UNTERSUCHUNGEN ZUM MECHANISMUS DER ELEKTROPHILEN SUBSTITUTION, ZUR ROLLE VON SIGMA‐ UND PI‐KOMPLEXSTRUKTUREN PROTONIERTER AROMATEN UNTERSCHIEDLICHER REAKTIVITAET

ChemInform Abstract: QUANTENCHEMISCHE UNTERSUCHUNGEN ZUM MECHANISMUS DER ELEKTROPHILEN SUBSTITUTION, ZUR ROLLE VON SIGMA‐ UND PI‐KOMPLEXSTRUKTUREN PROTONIERTER AROMATEN UNTERSCHIEDLICHER REAKTIVITAET

Mass spectrometry of alkylbenzenes and related compounds. Part II. Gas phase ion chemistry of protonated alkylbenzenes (alkylbenzenium ions)

Theoretische Untersuchungen zum elektrophilen Angriff. VIII. Das protonierte Pyrrol

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