Journal of Organometallic Chemistry, volume 793, pages 160-170
Activation effect of metal chlorides in post-metallocene catalytic systems for ethylene polymerization: A DFT study
Publication type: Journal Article
Publication date: 2015-09-01
Journal:
Journal of Organometallic Chemistry
Quartile SCImago
Q3
Quartile WOS
Q2
Impact factor: 2.3
ISSN: 0022328X
Materials Chemistry
Organic Chemistry
Biochemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
Abstract This work is devoted to the DFT study of the activation effect of metal chlorides (MgCl 2 , LiCl, ZnCl 2 , CaCl 2 ) in ethylene polymerization reactions on post-titanocene complexes LTi(Y)Cl ( 1 ), where L is the bidentate saligenin type ligand, Y is alkyl group or Cl. The activation effect of metal chlorides is caused by secondary complexation reactions between 1 and metal chlorides. In accordance with previously reported experimental data, our DFT calculations predict that the most probable catalytic particles in the systems based on MgCl 2 possess higher reactivity with respect to ethylene molecule than in the systems based on LiCl. One could expect a higher catalytic activity for CaCl 2 than for MgCl 2 , but for ZnCl 2 the catalytic activity should be the lowest. Results of our calculations show that at least three different hetero-trinuclear compounds of Ti, Mg and Al have similar reactivity towards ethylene molecule. This result explains M w /M n indexes >2 measured earlier for one of the systems under the study with R 3 Al (R = Me, t -Bu) as activators.
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- We do not take into account publications that without a DOI.
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Ustynyuk L. Y., Bulychev B. M. Activation effect of metal chlorides in post-metallocene catalytic systems for ethylene polymerization: A DFT study // Journal of Organometallic Chemistry. 2015. Vol. 793. pp. 160-170.
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Ustynyuk L. Y., Bulychev B. M. Activation effect of metal chlorides in post-metallocene catalytic systems for ethylene polymerization: A DFT study // Journal of Organometallic Chemistry. 2015. Vol. 793. pp. 160-170.
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TY - JOUR
DO - 10.1016/j.jorganchem.2015.02.035
UR - https://doi.org/10.1016%2Fj.jorganchem.2015.02.035
TI - Activation effect of metal chlorides in post-metallocene catalytic systems for ethylene polymerization: A DFT study
T2 - Journal of Organometallic Chemistry
AU - Ustynyuk, Leila Y
AU - Bulychev, B. M.
PY - 2015
DA - 2015/09/01 00:00:00
PB - Elsevier
SP - 160-170
VL - 793
SN - 0022-328X
ER -
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@article{2015_Ustynyuk,
author = {Leila Y Ustynyuk and B. M. Bulychev},
title = {Activation effect of metal chlorides in post-metallocene catalytic systems for ethylene polymerization: A DFT study},
journal = {Journal of Organometallic Chemistry},
year = {2015},
volume = {793},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016%2Fj.jorganchem.2015.02.035},
pages = {160--170},
doi = {10.1016/j.jorganchem.2015.02.035}
}
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