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How does methyllithium invert? A density functional study
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.ORCID iD: 0000-0003-2673-075X
2001 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 20, no 24, 5134-5138 p.Article in journal (Refereed) Published
Abstract [en]

Quantum chemical studies (B3LYP) of the inversion of methyllithium in both tetrameric and dimeric aggregates have been carried out. Results show that inversion occurs either via dissociation of the tetramer into the dimers, passage of a four-membered-ring transition state, and association of the dimers to form the inverted tetramer, or via a nonconcerted route involving an eight-membered-ring transition state. The activation energies of these two mechanisms are similar. However, the dissociative mechanism is ruled out by NMR experiments.

Place, publisher, year, edition, pages
2001. Vol. 20, no 24, 5134-5138 p.
Keyword [en]
lithium, substitution, binding, anion
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-21140DOI: 10.1021/om010480iISI: 000172473900022OAI: oai:DiVA.org:kth-21140DiVA: diva2:339837
Note
QC 20100525 NR 20140804Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Brinck, Tore

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