Mechanism of thermal reactions of dimerization and trimerization of hexafluoro-1,3-butadiene: A quantum-chemical study

Mechanism of thermal reactions of dimerization and trimerization of hexafluoro-1,3-butadiene: A... The mechanism of thermal oligomerization of hexafluoro-l,3-butadiene was examined using RHF, ROHF, and GVB/DH, and by B3LYP/6-31G* and /6-311G* quantum-chemical methods. The energies of highly reactive excited states of the monomer and of intermediate biradical species were estimated. Isomeric biradicals (excited monomers and dimers) with the free valences localized on two carbon atoms were shown to coexist in the reaction mixture. Recombination of such biradicals and their reactions with neutral stable molecules give rise to diverse products, depending on the reaction temperature. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Applied Chemistry Springer Journals

Mechanism of thermal reactions of dimerization and trimerization of hexafluoro-1,3-butadiene: A quantum-chemical study

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Publisher
SP MAIK Nauka/Interperiodica
Copyright
Copyright © 2008 by MAIK Nauka
Subject
Chemistry; Industrial Chemistry/Chemical Engineering; Chemistry/Food Science, general
ISSN
1070-4272
eISSN
1608-3296
D.O.I.
10.1134/S1070427208060153
Publisher site
See Article on Publisher Site

Abstract

The mechanism of thermal oligomerization of hexafluoro-l,3-butadiene was examined using RHF, ROHF, and GVB/DH, and by B3LYP/6-31G* and /6-311G* quantum-chemical methods. The energies of highly reactive excited states of the monomer and of intermediate biradical species were estimated. Isomeric biradicals (excited monomers and dimers) with the free valences localized on two carbon atoms were shown to coexist in the reaction mixture. Recombination of such biradicals and their reactions with neutral stable molecules give rise to diverse products, depending on the reaction temperature.

Journal

Russian Journal of Applied ChemistrySpringer Journals

Published: Sep 5, 2008

References

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