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Theoretical DFT study of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands

Yurii Vladimirovich Babin 1
Yurii Vladimirovich Babin
, 
Aleksei Vladimirovich Gavrikov 2
Aleksei Vladimirovich Gavrikov
, 
Yuri Aleksandrovich Ustynyuk 2
Yuri Aleksandrovich Ustynyuk
10.1016/j.mencom.2008.01.005
Published 2008-01-14
Communication , Volume 18, Issue 1, 12-13
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Babin Y. V., Gavrikov A. V., Ustynyuk Y. A. Theoretical DFT study of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands // Mendeleev Communications. 2008. Vol. 18. No. 1. pp. 12-13.
GOST all authors (up to 50) Copy
Babin Y. V., Gavrikov A. V., Ustynyuk Y. A. Theoretical DFT study of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands // Mendeleev Communications. 2008. Vol. 18. No. 1. pp. 12-13.
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TY - JOUR
DO - 10.1016/j.mencom.2008.01.005
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2008.01.005
TI - Theoretical DFT study of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands
T2 - Mendeleev Communications
AU - Babin, Yurii Vladimirovich
AU - Gavrikov, Aleksei Vladimirovich
AU - Ustynyuk, Yuri Aleksandrovich
PY - 2008
DA - 2008/01/14
PB - Mendeleev Communications
SP - 12-13
IS - 1
VL - 18
ER -
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@article{2008_Babin,
author = {Yurii Vladimirovich Babin and Aleksei Vladimirovich Gavrikov and Yuri Aleksandrovich Ustynyuk},
title = {Theoretical DFT study of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands},
journal = {Mendeleev Communications},
year = {2008},
volume = {18},
publisher = {Mendeleev Communications},
month = {Jan},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2008.01.005},
number = {1},
pages = {12--13},
doi = {10.1016/j.mencom.2008.01.005}
}
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Babin, Yurii Vladimirovich, et al. “Theoretical DFT study of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands.” Mendeleev Communications, vol. 18, no. 1, Jan. 2008, pp. 12-13. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2008.01.005.

Abstract

The DFT quantum-chemical modeling of the catalytic cycle of alkene hydroformylation on organoplatinum hydride [(R2PO)2H]-Pt(PR3)(H) shows that reversible shifts of proton in the –PR2OH···O=PR2– chain inside quasi-chelate ligand [(R2PO)2H] proceed in several reaction steps thus providing fine tuning of electron density in the catalytic centre and acting as a molecular switch.

References

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