Trigonal-Bipyramidal Lewis Base Adducts of Methyltrioxorhenium(vii) and Their Bisperoxo Congeners: Characterization, Application in Catalytic Epoxidation, and Density Functional Mechanistic Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

Trigonal-Bipyramidal Lewis Base Adducts of Methyltrioxorhenium(vii) and Their Bisperoxo Congeners: Characterization, Application in Catalytic Epoxidation, and Density Functional Mechanistic Study Full article

Journal

Chemistry - A European Journal
ISSN: 0947-6539 , E-ISSN: 1521-3765

Output data

Year: 1999, Volume: 5, Number: 12, Pages: 3603-3615 Pages count : 13 DOI: 10.1002/(SICI)1521-3765(19991203)5:12<3603::AID-CHEM3603>3.0.CO;2-W

Tags

Density functional calculations, Epoxidation, Peroxo complexes, Rhenium, Transition states

Authors

Kühn Fritz E. ¹ , Santos Ana M. ¹ , Roesky Peter W. ³ , Herdtweck Eberhardt ¹ , Scherer Wolfgang ¹ , Gisdakis Philip ¹ , Yudanov Ilya V. ^2,4 , Di Valentin Cristiana Di ^2,5 , Rösch Notker ²

Affiliations

1	Anorganisch-chemisches Institut der Technischen Universität München, Lichtenbergstrasse 4, D-85747 Garching bei München (Germany)
2	Institut für Physikalische und Theoretische Chemie Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching bei München (Germany)
3	Anorganische Chemie der Universität Karlsruhe, Engesserstraûe Geb. 30.45, D-76128 Karlsruhe (Germany)
4	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk (Russia)
5	Dipartimento di Chimica Organica, Universita degli Studi di Pavia, V. le Taramelli 10, I-27100 Pavia (Italy)

Funding (4)

1	Federal Ministry of Science, Research and Economics	03D0050B
2	German Research Foundation
3	Bayerischer Forschungsverbund Katalyse
4	Verband der Chemischen Industrie

Pyrazole and pyridine adducts of methyltrioxorhenium(VII) form bisperoxo complexes with excess H2O2 (see picture). Density functional calculations reveal that the increased efficiency of these complexes as catalysts for olefin epoxidation originates from their stability and from the moderate energies of the corresponding transition states. Nonaromatic nitrogen-base ligands reduce the catalytic performance of the adducts, in agreement with the computational results.

Kühn F.E. , Santos A.M. , Roesky P.W. , Herdtweck E. , Scherer W. , Gisdakis P. , Yudanov I.V. , Di Valentin C.D. , Rösch N.
Trigonal-Bipyramidal Lewis Base Adducts of Methyltrioxorhenium(vii) and Their Bisperoxo Congeners: Characterization, Application in Catalytic Epoxidation, and Density Functional Mechanistic Study
Chemistry - A European Journal. 1999. V.5. N12. P.3603-3615. DOI: 10.1002/(SICI)1521-3765(19991203)5:12<3603::AID-CHEM3603>3.0.CO;2-W WOS Scopus РИНЦ ANCAN OpenAlex

Submitted:	Mar 16, 1999
Published online:	Nov 30, 1999
Published print:	Dec 3, 1999

Web of science:	WOS:000084163400021
Scopus:	2-s2.0-0032762574
Elibrary:	13324056
Chemical Abstracts:	1999:796510
Chemical Abstracts (print):	132:137517
OpenAlex:	W2027861348

DB	Citing
Web of science	126
Scopus	130
Elibrary	132
OpenAlex	122