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

Zhang, Xinhao; Schlangen, Maria; Baik, Mu-Hyun; DEDE, YAVUZ; Schwarz, Helmut

doi:10.1002/hlca.200800411

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-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 92 Sayı: 1
Basım Tarihi: 2009
Doi Numarası: 10.1002/hlca.200800411
Dergi Adı: HELVETICA CHIMICA ACTA
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.151-164
Gazi Üniversitesi Adresli: Hayır

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.