Gas phase and solution structures of 1-methoxyallenyllithium.
A combined computational and (13)C NMR study was used to determine the solution structures of 1-methoxyallenyllithium. The gas phase calculations indicated that this species is aggregated as a hexamer. The NMR spectra in THF solution, together with the calculated aggregation energies and chemical shifts, are consistent with a dimer-tetramer equilibrium.
Dixon
Darryl D
DD
Department of Chemistry, University of Hawaii, 2545 The Mall, Honolulu, Hawaii 96822, USA.
Tius
Marcus A
MA
Pratt
Lawrence M
LM
D019281:Dimerization; D005740:Gases / Q000737:chemistry*; D018020:Lithium Compounds / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds; D011108:Polymers / Q000737:chemistry; D011789:Quantum Theory; D012996:Solutions; D013816:Thermodynamics
C552317:1-methoxyallenyllithium; D005740:Gases; D018020:Lithium Compounds; D009942:Organometallic Compounds; D011108:Polymers; D012996:Solutions