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Document Details
Document Type
:
Article In Journal
Document Title
:
Structure of the oxygen-rich cluster cation Al2O 7+ and its reactivity toward methane and water
Structure of the oxygen-rich cluster cation Al2O 7+ and its reactivity toward methane and water
Subject
:
Chemistry
Document Language
:
English
Abstract
:
The oxygen-rich cluster Al2O7+ is generated in the gas phase and investigated with respect to both its structure and its reactivity toward small, inert molecules using Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometry and DFT-based calculations. Al2O7+ reacts with CH4 under ambient conditions via hydrogen atom transfer (HAT), and with H2O a ligand exchange occurs which gives rise to the evaporation of two O2 molecules. The resulting product ion Al2O4H 2+ is also capable of abstracting a hydrogen atom from both H2O and CH4. As indicated in the H 2O/2O2 ligand exchange and supported by collision-induced dissociation (CID) experiments, two O2 units constitute structural elements of Al2O7+. Further insight is provided by DFT calculations, performed at the unrestricted B3LYP/TZVP level, and reaction mechanisms are suggested on the basis of both the experimental and theoretical results.
ISSN
:
0002-7863
Journal Name
:
Journal of the American Chemical Society
Volume
:
133
Issue Number
:
42
Publishing Year
:
1432 AH
2011 AD
Article Type
:
Article
Added Date
:
Saturday, April 14, 2012
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
Zhe-Chen Wang
Wang, Zhe-Chen
Researcher
Doctorate
Thomas Weiske
Weiske, Thomas
Researcher
Doctorate
Robert Kretschmer
Kretschmer, Robert
Researcher
Doctorate
Maria Schlangen
Schlangen, Maria
Researcher
Doctorate
Maria.Schlangen@mail.chem.tu-berlin.de
Martin Kaupp
Kaupp, Martin
Researcher
Doctorate
Helmut Helmut Schwarz
Schwarz, Helmut Helmut
Researcher
Doctorate
helmut.schwarz@mail.chem.tu-berlin.de
Files
File Name
Type
Description
32815.pdf
pdf
Abstract
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