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A theoretical DFT study of the mechanism of C–C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides

Dmitri Vyacheslavovich Besedin 1
Dmitri Vyacheslavovich Besedin
, 
Leila Yur'evna Ustynyuk 1
Leila Yur'evna Ustynyuk
, 
Valery Vasil'evich Lunin 1
Valery Vasil'evich Lunin
10.1070/MC2002v012n05ABEH001645
Published 2002-11-15
Communication , Volume 12, Issue 5, 173-175
17
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Besedin D. V., Ustynyuk L. Y., Lunin V. V. A theoretical DFT study of the mechanism of C–C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides // Mendeleev Communications. 2002. Vol. 12. No. 5. pp. 173-175.
GOST all authors (up to 50) Copy
Besedin D. V., Ustynyuk L. Y., Lunin V. V. A theoretical DFT study of the mechanism of C–C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides // Mendeleev Communications. 2002. Vol. 12. No. 5. pp. 173-175.
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TY - JOUR
DO - 10.1070/MC2002v012n05ABEH001645
UR - https://mendcomm.colab.ws/publications/10.1070/MC2002v012n05ABEH001645
TI - A theoretical DFT study of the mechanism of C–C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides
T2 - Mendeleev Communications
AU - Besedin, Dmitri Vyacheslavovich
AU - Ustynyuk, Leila Yur'evna
AU - Lunin, Valery Vasil'evich
PY - 2002
DA - 2002/11/15
PB - Mendeleev Communications
SP - 173-175
IS - 5
VL - 12
ER -
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@article{2002_Besedin,
author = {Dmitri Vyacheslavovich Besedin and Leila Yur'evna Ustynyuk and Valery Vasil'evich Lunin},
title = {A theoretical DFT study of the mechanism of C–C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides},
journal = {Mendeleev Communications},
year = {2002},
volume = {12},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1070/MC2002v012n05ABEH001645},
number = {5},
pages = {173--175},
doi = {10.1070/MC2002v012n05ABEH001645}
}
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Besedin, Dmitri Vyacheslavovich, et al. “A theoretical DFT study of the mechanism of C–C bond hydrogenolysis in alkanes on silica-supported zirconium hydrides.” Mendeleev Communications, vol. 12, no. 5, Nov. 2002, pp. 173-175. https://mendcomm.colab.ws/publications/10.1070/MC2002v012n05ABEH001645.

Abstract

A DFT study of C–C bond hydrogenolysis in alkanes on silica-supported zirconium monohydrides (≡Si−O)3ZrH and dihydrides (≡Si−O)2ZrH2 shows that only the latter are capable of catalysing this process under mild conditions.

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