SciELO - Scientific Electronic Library Online

vol.61Synthesis and antimicrobial activity of new α-aminophosphonic acid estersPerformance and structure of LiNi0.5Mn1.5O4 prepared from various Ni precursors for lithium ion batteries índice de autoresíndice de assuntospesquisa de artigos
Home Pagelista alfabética de periódicos  

Serviços Personalizados



Links relacionados

  • Em processo de indexaçãoCitado por Google
  • Em processo de indexaçãoSimilares em Google


South African Journal of Chemistry

versão On-line ISSN 1996-840X
versão impressa ISSN 0379-4350


CONRADIE, Marrigje M.  e  CONRADIE, Jeanet. Methyl iodide oxidative addition to rhodium(I) complexes: A DFT and NMR study of [Rh(FcCOCHCOCf3)(CO)(pph3)] and the rhodium(III) reaction products. S.Afr.j.chem. (Online) [online]. 2008, vol.61, pp.102-111. ISSN 1996-840X.

A theoretical (DFT) study of the equilibrium geometry of the possible reaction products of the oxidative addition reaction [Rh(FcCOCHCOCF3)(CO)(PPh3)] + CH3I (Fc = ferrocenyl), consistent with experimental observations, revealed that the first alkyl product results from trans addition to RhI. Isomerization via an acyl intermediate leads to a second octahedral alkyl product with the PPh3 group and the iodide above and below the square plane. Theoretical computations also revealed that the thermodynamic acyl product adopts a square-pyramidal geometry with the COCH3 group in the apical position.

Palavras-chave : DFT; computational; rhodium; B-diketone, NMR.

        · texto em Inglês     · Inglês ( pdf )


Creative Commons License Todo o conteúdo deste periódico, exceto onde está identificado, está licenciado sob uma Licença Creative Commons