DFT Studies on the Thermal Activation of Molecular Oxygen by Bare [Ni(H)(OH)](+)


Zhang X., Schlangen M., Baik M., DEDE Y. , Schwarz H.

HELVETICA CHIMICA ACTA, cilt.92, sa.1, ss.151-164, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 92 Konu: 1
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1002/hlca.200800411
  • Dergi Adı: HELVETICA CHIMICA ACTA
  • Sayfa Sayıları: ss.151-164

Özet

An extensive density-functional theory (DFT) study has been conducted to shed light on the mechanisms of the recently reported gas-phase ion-molecule reactions of mass-selected [Ni(H)(OH)](-) with O-2 (M. Schlangen, H. Schwarz, Helv. Chim. Acta 2008, 91, 379). Except for the liberation of OH from the encounter complex, all of the other highly atom-specific processes can be explained in a consistent manner.