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DFT modeling of active particles with one and two Mg atoms in post-titanocene catalytic systems for ethylene polymerization

Leila Yur'evna Ustynyuk 1
Leila Yur'evna Ustynyuk
10.1016/j.mencom.2018.11.029
Published 2018-11-01
Communication , Volume 28, Issue 6, 648-650
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Ustynyuk L. Y. DFT modeling of active particles with one and two Mg atoms in post-titanocene catalytic systems for ethylene polymerization // Mendeleev Communications. 2018. Vol. 28. No. 6. pp. 648-650.
GOST all authors (up to 50) Copy
Ustynyuk L. Y. DFT modeling of active particles with one and two Mg atoms in post-titanocene catalytic systems for ethylene polymerization // Mendeleev Communications. 2018. Vol. 28. No. 6. pp. 648-650.
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TY - JOUR
DO - 10.1016/j.mencom.2018.11.029
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.11.029
TI - DFT modeling of active particles with one and two Mg atoms in post-titanocene catalytic systems for ethylene polymerization
T2 - Mendeleev Communications
AU - Ustynyuk, Leila Yur'evna
PY - 2018
DA - 2018/11/01
PB - Mendeleev Communications
SP - 648-650
IS - 6
VL - 28
ER -
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@article{2018_Ustynyuk,
author = {Leila Yur'evna Ustynyuk},
title = {DFT modeling of active particles with one and two Mg atoms in post-titanocene catalytic systems for ethylene polymerization},
journal = {Mendeleev Communications},
year = {2018},
volume = {28},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.11.029},
number = {6},
pages = {648--650},
doi = {10.1016/j.mencom.2018.11.029}
}
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Ustynyuk, Leila Yur'evna. “DFT modeling of active particles with one and two Mg atoms in post-titanocene catalytic systems for ethylene polymerization.” Mendeleev Communications, vol. 28, no. 6, Nov. 2018, pp. 648-650. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.11.029.

Abstract

The DFT modeling of active particles in post-titanocene catalytic systems for ethylene polymerization suggests that catalytic centers with two magnesium atoms are more stable and more reactive with respect to ethylene as compared to the centers with one magnesium atom; this is in agreement with experimental data.

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