Olefin Epoxidation by Mono and Bisperoxo Complexes of Mo(VI): A Density Functional Model Study | Sciact - CRIS-система Института катализа

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

Конференция

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

Журнал

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

Вых. Данные

Год: 2000, Том: 158, Номер: 1, Страницы: 189-197 Страниц : 9 DOI: 10.1016/S1381-1169(00)00065-0

Ключевые слова

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

Авторы

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

Организации

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

Информация о финансировании (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 CAPlusCA OpenAlex

Опубликована online:	18 июл. 2000 г.
Опубликована в печати:	8 сент. 2000 г.

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

БД	Цитирований
Web of science	45
Scopus	52
OpenAlex	53