Olefin Epoxidation by Mono and Bisperoxo Complexes of Mo(VI): A Density Functional Model Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

Olefin Epoxidation by Mono and Bisperoxo Complexes of Mo(VI): A Density Functional Model Study Full article

Conference

Physical Methods for Catalytic Research at the Molecular Level: International memorial K.I. Zamaraev conference
28 Jun - 2 Jul 1999 , Novosibirsk

Journal

Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169

Output data

Year: 2000, Volume: 158, Number: 1, Pages: 189-197 Pages count : 9 DOI: 10.1016/S1381-1169(00)00065-0

Tags

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

Authors

Yudanov Ilya V. ^1,2 , Di Valentin Cristiana ^1,3 , Gisdakis Philip ¹ , Rösch Notker ¹

Affiliations

1	Institut für Physikalische und Theoretische Chemie, Technische Universität München, D-85747 Garching, Germany
2	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk, Russia
3	Dipartimento di Chimica Organica, Universita degli Studi di Pavia, V. le Taramelli 10, I-27100 Pavia, Italy

Funding (3)

1	International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union	IR-97-1071
2	Verband der Chemischen Industrie
3	Federal Ministry of Science, Research and Economics	03D0050B

Olefin epoxidation by Mo(VI) peroxo complexes was computationally investigated (DFT B3LYP) for various monoperoxo models X2MoO(O2)(H2O)(NH3) with anionic ligands X and for the experimentally known complex MoO(O2)(dipic)(H2O). All these monoperoxo complexes exhibit higher barriers for direct oxygen transfer to ethylene than the reference bisperoxo complex MoO(O2)2(H2O)(NH3) with the same base ligand configuration; the most electronegative ligands X induce the lowest barriers. A molecular orbital analysis reveals factors that govern the activity of the peroxo ligand and corroborates the electrophilic character of the attack of a peroxo group on the olefin.

Yudanov I.V. , Di Valentin C. , Gisdakis P. , Rösch N.
Olefin Epoxidation by Mono and Bisperoxo Complexes of Mo(VI): A Density Functional Model Study
Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.189-197. DOI: 10.1016/S1381-1169(00)00065-0 WOS Scopus РИНЦ ANCAN OpenAlex

Published online:	Jul 18, 2000
Published print:	Sep 8, 2000

Web of science:	WOS:000089201200021
Scopus:	2-s2.0-0034622865
Elibrary:	14118892
Chemical Abstracts:	2000:498682
Chemical Abstracts (print):	133:334928
OpenAlex:	W2087043594

DB	Citing
Web of science	45
Scopus	51
OpenAlex	53