How does methyllithium invert? A density functional study
2001 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 20, no 24, 5134-5138 p.Article in journal (Refereed) Published
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.
lithium, substitution, binding, anion
IdentifiersURN: urn:nbn:se:kth:diva-21140DOI: 10.1021/om010480iISI: 000172473900022OAI: oai:DiVA.org:kth-21140DiVA: diva2:339837
QC 20100525 NR 201408042010-08-102010-08-102012-02-07Bibliographically approved