Quantum-chemical Simulation of Migration of Proton and Methoxycarbonyl Group in Amidinylcyclopentadiene Derivatives View Full Text


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Article Info

DATE

2002-02

AUTHORS

N. N. Kharabaev, R. N. Borisenko, G. A. Dushenko, I. E. Mikhailov, V. I. Minkin

ABSTRACT

A quantum-chemical simulation by MNDO method of probable migration mechanisms of proton and methoxycarbonyl group in a series of amidinylcyclopentadiene derivatives taking in consideration methoxycarbonyl and aryl substituents attached respectively to the cyclopentadienyl and amidine moieties provided a theoretical confirmation of 1,4-shift occurrence for the methoxycarbonyl group in quantitative agreement with the experimental evaluation of the barrier in this reaction. More... »

PAGES

191-195

Identifiers

URI

http://scigraph.springernature.com/pub.10.1023/a:1015553330690

DOI

http://dx.doi.org/10.1023/a:1015553330690

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1033863296


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