Nonempirical calculations of the potential-energy fields of the nucleophilic addition of H− and F− to acetylene and methylacetylene molecules View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1992-01

AUTHORS

N. M. Klimenko, K. V. Bozhenko, V. V. Yakobson, V. M. Geskin, O. N. Temkin

ABSTRACT

By using the basis 3–21 + G, the minimum-energy routes for the nucleophilic addition to the F− ion to methylacetylene have been calculated within the framework of the Hartree-Fock-Roothaan method according to and against the Markovnikov rule with the formation of the 1-fluoropropenyl and 2-fluoropropenyl anions. The results have been compared with data from previous calculations of the nucleophilic addition of H− and F− to acetylene with the formation of vinyl and fluorovinyl anions, as well as of the nucleophilic addition of H− to methylacetylene according to and against the Markovnikov rule with the formation of the 1-propenyl and 2-propenyl anions. It has been established that the reaction with H− is exothermic, while the reaction with F− is endothermic. The activation energies of the reactions with F− are lower than the activation energies of the corresponding reactions with H−. It is shown that the reactions with H− have a relatively “early” transition state, while the reactions with F− are characterized by a “later” transition state. More... »

PAGES

5-10

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf01006985

DOI

http://dx.doi.org/10.1007/bf01006985

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1030647907


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