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

Abdesslem Jedidi, Manal S Al-Harbi, Saadullah G Aziz, Osman I Osman, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

Abstract

The gas-phase hydroaminoalkylation reaction of propene catalyzed by group 4 (M = Ti, Zr and Hf) metal amido complexes [(≡Si–O-)(M(-NMe2)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.
Original languageEnglish (US)
Pages (from-to)108281
JournalJournal of molecular graphics & modelling
Volume117
DOIs
StatePublished - Aug 17 2022

ASJC Scopus subject areas

  • Materials Chemistry
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design

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