Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study

[Display omitted] The quantum-chemical modeling of post-titanocene catalytic systems for alkene polymerization suggests that the activation effect of Mg-containing compounds in alkene polymerization can be caused by a greater exothermicity of Cl ligand exchange in bi- and trinuclear heterocomplexes...

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Published in:Mendeleev communications 2016-11, Vol.26 (6), p.488-490
Main Authors: Ustynyuk, Leila Yu, Ovsyannikova, Natal’ya L., Shornikova, Alina Yu, Kharlanov, Andrey N.
Format: Article
Language:English
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Summary:[Display omitted] The quantum-chemical modeling of post-titanocene catalytic systems for alkene polymerization suggests that the activation effect of Mg-containing compounds in alkene polymerization can be caused by a greater exothermicity of Cl ligand exchange in bi- and trinuclear heterocomplexes of Ti, Mg and Al for the alkyl group of AlR3 with respect to a Ti complex and their higher stability and reactivity toward alkenes, as compared to Ti and Al compounds formed in the Mg-free system.
ISSN:0959-9436
DOI:10.1016/j.mencom.2016.11.009