The reactions of 4d transition metal ions (except Tc and Cd) with N2O on two potential energy surfaces, producing the metal oxide ion and N-2, are studied by means of density functional theory. The results indicate that the lowest energy path corresponds to the eta(1)(O) coordination of N2O followed by the insertion of M+ into the N-O bond. The reaction mechanism between 4d transition metal ions and N2O is an insertion-elimination mechanism. All products are formed in exothermic processes. The potential energy curve crossings, which dramatically affect reaction mechanisms, are discussed in detail. (c) 2006 Elsevier B.V. All rights reserved.
机构:York Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada
Blagojevic, V
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Orlova, G
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机构:York Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada
Orlova, G
;
Bohme, DK
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York Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, CanadaYork Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada
机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Lavrov, VV
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Blagojevic, V
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机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Blagojevic, V
;
Koyanagi, GK
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机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Koyanagi, GK
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Orlova, G
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机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Orlova, G
;
Bohme, DK
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Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, CanadaUniv York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
机构:York Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada
Blagojevic, V
;
Orlova, G
论文数: 0引用数: 0
h-index: 0
机构:York Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada
Orlova, G
;
Bohme, DK
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York Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, CanadaYork Univ, Dept Chem, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada
机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Lavrov, VV
;
Blagojevic, V
论文数: 0引用数: 0
h-index: 0
机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Blagojevic, V
;
Koyanagi, GK
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h-index: 0
机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Koyanagi, GK
;
Orlova, G
论文数: 0引用数: 0
h-index: 0
机构:Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada
Orlova, G
;
Bohme, DK
论文数: 0引用数: 0
h-index: 0
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Univ York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, CanadaUniv York, Ctr Res Mass Spectrometry, Dept Chem, Toronto, ON M3J 1P3, Canada