Olefin Epoxidation by Molybdenum and Rhenium Peroxo and Hydroperoxo Compounds: A Density Functional Study of Energetics and Mechanisms | Sciact - CRIS-system of Boreskov Institute of Catalysis

Olefin Epoxidation by Molybdenum and Rhenium Peroxo and Hydroperoxo Compounds: A Density Functional Study of Energetics and Mechanisms Full article

Journal

Inorganic Chemistry
ISSN: 0020-1669 , E-ISSN: 1520-510X

Output data

Year: 2001, Volume: 40, Number: 15, Pages: 3755-3765 Pages count : 11 DOI: 10.1021/ic010201j

Tags

alkene; molybdenum; reactive oxygen metabolite; rhenium

Authors

Gisdakis Philip ¹ , Yudanov Ilya V. ^1,2 , Rösch Notker ¹

Affiliations

1	Institut für Physikalische und Theoretische Chemie, Technische Universität München, 85747 Garching, Germany
2	Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia

A density functional study on olefin epoxidation by rhenium and molybdenum peroxo complexes has been carried out. Various derivatives of the systems CH3ReO3/H2O2, H3NMoO3/H2O2, and H3NOMoO3/H2O2 are characterized, including monoperoxo, bisperoxo, and hydroperoxo intermediates. Different pathways of oxygen transfer to the model olefin ethylene are discussed on the basis of computed transition structures and activation barriers.

Gisdakis P. , Yudanov I.V. , Rösch N.
Olefin Epoxidation by Molybdenum and Rhenium Peroxo and Hydroperoxo Compounds: A Density Functional Study of Energetics and Mechanisms
Inorganic Chemistry. 2001. V.40. N15. P.3755-3765. DOI: 10.1021/ic010201j WOS Scopus РИНЦ ANCAN OpenAlex

Submitted:	Feb 20, 2001
Published online:	Jun 13, 2001
Published print:	Jul 1, 2001

Web of science:	WOS:000169861800014
Scopus:	2-s2.0-0035898079
Elibrary:	14261457
Chemical Abstracts:	2001:423797
Chemical Abstracts (print):	135:152536
OpenAlex:	W1963823055

DB	Citing
Web of science	69
Scopus	75
Elibrary	73
OpenAlex	71