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

2 Scopus citations


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
StatePublished - Aug 17 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-09-14
Acknowledgements: The authors acknowledge with thanks the technical support and funding by the Deanship of Scientific Research (DSR), King Abdulaziz University, Jeddah, under grant no. G: 388-130-38. The authors are also grateful to the HPCC (Aziz Supercomputer) for the resources. L.C. and A. J. are grateful to the KAUST Supercomputing Laboratory (Shaheen II) for the provided resources.

ASJC Scopus subject areas

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


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