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  • 1
    Electronic Resource
    Electronic Resource
    Quantenchemische untersuchungen zum mechanismus der elektrophilen substitution. I. Zur potentialhyperfläche des systems benzol/h+ (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 923-940 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results of semiempirical calculations (CNDO/2-FK and MINDO/2 methods) for the σ-π complex problem on protonated benzene are given and compared with previous ones. The semiempirical methods were chosen according to the agreement of their results with new theoretical energy data (EHF + Ekorrel) concerning the classical-nonclassical problem of protonated ethylene. By these methods the corresponding part of the energy surface of the benzene/H+ system is simulated. The stationary points of this surface are found by a gradient method with complete optimization of the geometry. On the basis of this method we determined the energy profile of a reaction coordinate between the classical (σ-complex) and nonclassical (π-complex) cation. The so called strong π-complex is a saddle point between two σ-complex minima and can be interpreted as transition state of 1,2-proton shifts. Hypotheses for possible minimum energy paths of electrophilic attacks in the given region of the surface are discussed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090514
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  • 2
    Electronic Resource
    Electronic Resource
    Quantum-chemical investigation of double bond shift in propene on faujasite zeolites (1979)
    Springer
    Reaction kinetics and catalysis letters 10 (1979), S. 83-87 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Используя соответствующую реакционную модель, смещение двойной связи пропилена на фаязитных цеолитах, протекающее по трем возможным механизмам, обсуждается теоретически. Энергетические кривые были рассчитаны с помощыю расширенной терии Хюккеля. Критически обсиждаются результаты теоретических приближений.
    Notes: Abstract Using an appropriate reaction model, the double bond shift in propene on faujasite zeolites proceeding via three possible mechanisms was theoretically treated. The energy curves were calculated by means of the extended Hückel theory. The results of the theoretical approach are critically discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02067517
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    Paper (German National Licenses)
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