Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts.

Autor: Jedidi A; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Saudi Arabia. Electronic address: ajedidi@kau.edu.sa., Al-Harbi MS; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Saudi Arabia., Aziz SG; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Saudi Arabia., Osman OI; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Saudi Arabia; Chemistry Department, Faculty of Science, University of Khartoum, P.O. Box 312, Khartoum, 111111, Sudan., Cavallo L; KAUST Catalysis Center, Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal, 23955, Saudi Arabia. Electronic address: luigi.cavallo@kaust.edu.sa.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2022 Dec; Vol. 117, pp. 108281. Date of Electronic Publication: 2022 Aug 15.
DOI: 10.1016/j.jmgm.2022.108281
Abstrakt: The gas-phase hydroaminoalkylation reaction of propene catalyzed by group 4 (M = Ti, Zr and Hf) metal amido complexes [(≡Si-O-)(M(-NMe 2 ) 3 ] was investigated by using PBE0-D3/SVP//TZVP level of theory. The geometrical analysis traced the formation of the metallaaziridines and the azametallacyclopentanes as key intermediates in these reactions. The metallaaziridines were simulated through the activation of α-C-H bonds of the amido groups; while the azametallacyclopentanes were configured by slotting the propene double bond onto the M - C bonds of the metallaaziridines. The latter reaction was considered the rate-determining step. Thermochemical calculations showed that the order of catalytic activity is: Ti ≥ Zr > Hf; while the preference of the azametallacyclopentanes is: Hf > Zr ≥ Ti.
Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Saadullah G. Aziz reports financial support was provided by Deanship of Scientific Research (DSR), King Abdulaziz University, Saudi Arabia.
(Copyright © 2022 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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