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How does methyllithium invert? A density functional study
KTH, Skolan för kemivetenskap (CHE), Kemi, Fysikalisk kemi.ORCID-id: 0000-0003-2673-075X
2001 (engelsk)Inngår i: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 20, nr 24, s. 5134-5138Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2001. Vol. 20, nr 24, s. 5134-5138
Emneord [en]
lithium, substitution, binding, anion
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-21140DOI: 10.1021/om010480iISI: 000172473900022OAI: oai:DiVA.org:kth-21140DiVA, id: diva2:339837
Merknad
QC 20100525 NR 20140804Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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