Metal or nonmetal cooperation with a phenyl group: Route to catalysis? A computational investigation

Kamalika Ghatak, Manoj Mane, Kumar Vanka

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Full quantum mechanical calculations demonstrate that cooperativity in the form of the activation of the M-C bond (M: transition metal or boron, C: the ipso carbon of the coordinated phenyl group) can lead to effective catalysis pathways. Calculations show that the presence of an aromatic bidentate ligand attached to a transition metal, or even a main group element, such as boron, can lead to effective catalysts for a range of important reactions, such as the dehydrogenation of ammonia borane and formic acid and the activation of the N-H bond in aromatic amines. Moreover, it is shown that the design of tridentate pincer complexes with the aromatic group at a terminal end can lead to effective M-C cooperativity. As such, the current work introduces a new concept in cooperativity and bond activation chemistry.

Original languageEnglish (US)
Pages (from-to)920-927
Number of pages8
JournalACS Catalysis
Volume3
Issue number5
DOIs
StatePublished - May 3 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

Keywords

  • catalysis
  • density functional theory
  • metal-ligand cooperativity
  • small molecule activation

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