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

Leila Yur'evna Ustynyuk 1
Leila Yur'evna Ustynyuk
, 
Natal'ya Leonidovna Ovsyannikova 1
Natal'ya Leonidovna Ovsyannikova
, 
Alina Yu Shornikova 1
Alina Yu Shornikova
, 
10.1016/j.mencom.2016.11.009
Published 2016-10-27
Communication , Volume 26, Issue 6, 488-490
6
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Ustynyuk L. Y. et al. Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study // Mendeleev Communications. 2016. Vol. 26. No. 6. pp. 488-490.
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Ustynyuk L. Y., Ovsyannikova N. L., Shornikova A. Yu., Kharlanov A. N. Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study // Mendeleev Communications. 2016. Vol. 26. No. 6. pp. 488-490.
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TY - JOUR
DO - 10.1016/j.mencom.2016.11.009
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2016.11.009
TI - Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study
T2 - Mendeleev Communications
AU - Ustynyuk, Leila Yur'evna
AU - Ovsyannikova, Natal'ya Leonidovna
AU - Shornikova, Alina Yu
AU - Kharlanov, Andrey Nikolaevich
PY - 2016
DA - 2016/10/27
PB - Mendeleev Communications
SP - 488-490
IS - 6
VL - 26
ER -
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@article{2016_Ustynyuk,
author = {Leila Yur'evna Ustynyuk and Natal'ya Leonidovna Ovsyannikova and Alina Yu Shornikova and Andrey Nikolaevich Kharlanov},
title = {Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study},
journal = {Mendeleev Communications},
year = {2016},
volume = {26},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2016.11.009},
number = {6},
pages = {488--490},
doi = {10.1016/j.mencom.2016.11.009}
}
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Ustynyuk, Leila Yur'evna, et al. “Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study.” Mendeleev Communications, vol. 26, no. 6, Oct. 2016, pp. 488-490. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2016.11.009.

Abstract

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.

References

1.
Novel titanium(iv) complexes with 2,4-di-tert-butyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol in ethene polymerization
Solov’ev M.V., Gagieva S.C., Tuskaev V.A., Bravaya N.M., Gadalova O.E., Khrustalev V.N., Borissova A.O., Bulychev B.M.
Russian Chemical Bulletin, 2011
2.
Coordination compounds of titanium (IV) and 2-hydroxymethyl-phenol derivatives: Their synthesis, structure and catalytic activity in ethylene and 1-hexene polymerization
Tuskaev V.A., Gagieva S.C., Solov'ev M.V., Kurmaev D.A., Kolosov N.A., Fedyanin I.V., Bulychev B.M.
Journal of Organometallic Chemistry, 2015
8.
Generalized Gradient Approximation Made Simple
Perdew J.P., Burke K., Ernzerhof M.
Physical Review Letters, 1996
9.
A New Cocatalyst for Metallocene Complexes in Olefin Polymerization
Kissin Y.V., Nowlin T.E., Mink R.I., Brandolini A.J.
Macromolecules, 2000
10.
AlR2 Cl/MgR2 combinations as universal cocatalysts for Ziegler-Natta, metallocene, and post-metallocene catalysts
Kissin Y.V., Mink R.I., Brandolini A.J., Nowlin T.E.
Journal of Polymer Science, Part A: Polymer Chemistry, 2009