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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.