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

Zhang Xinhao | Zendy; Schlangen Maria | Zendy; Baik MuHyun | Zendy; Dede Yavuz | Zendy; Schwarz Helmut | Zendy

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

Author(s) -

Zhang Xinhao,

Schlangen Maria,

Baik MuHyun,

Dede Yavuz,

Schwarz Helmut

Publication year - 2009

Publication title -

helvetica chimica acta

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.74

H-Index - 82

eISSN - 1522-2675

pISSN - 0018-019X

DOI - 10.1002/hlca.200800411

Subject(s) - chemistry , density functional theory , oxygen atom , oxygen , molecule , ion , gas phase , thermal , atom (system on chip) , crystallography , computational chemistry , thermodynamics , organic chemistry , physics , computer science , embedded system

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.

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