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Dynamic NMR study of tri‐ tert ‐butylcarbinol and of a carbinol–methylaluminoxane mixture
Author(s) -
Helaja Tuulamari,
Hakala Kimmo,
Helaja Juho,
Löfgren Barbro,
Hase Tapio
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(200003)38:3<165::aid-mrc615>3.0.co;2-e
Subject(s) - chemistry , alkoxide , methylaluminoxane , carbon 13 nmr , toluene , heteronuclear single quantum coherence spectroscopy , proton nmr , stereochemistry , organic chemistry , computational chemistry , nuclear magnetic resonance spectroscopy , catalysis , metallocene , polymer , polymerization
The reaction of tri‐ tert ‐butylcarbinol and oligomeric methylaluminoxane (MAO) prepared in toluene‐ d 8 was studied by analysing the reaction mixture utilizing ROESY, HSQC and HMBC 2D NMR experiments. The formation of one main alkoxide was observed in the reaction. Dynamic 13 C NMR and semiempirical PM3 molecular modelling were used in concert to study the tert ‐butyl group rotation barriers of this alkoxide. From several modelled acyclic and cyclic MAO fragments, an open chain—Al(Me)OAl(Me)—fragment was observed to be consistent with the NMR results. Copyright © 2000 John Wiley & Sons, Ltd.