Methane Activation by (MoO 3 ) 5 O − Cluster Anions: The Importance of Orbital Orientation

Autor:	Man Ruan, Sheng-Gui He, Mei-Qi Zhang, Yan-Xia Zhao
Rok vydání:	2021
Předmět:	Unpaired electron Chemistry Organic Chemistry Atom Molecular orbital Density functional theory Reactivity (chemistry) General Chemistry Hydrogen atom Photochemistry HOMO/LUMO Catalysis Ion
Zdroj:	Chemistry – A European Journal. 28
ISSN:	1521-3765 0947-6539
DOI:	10.1002/chem.202103321
Popis:	The reactivity of the molybdenum oxide cluster anion (MoO3 )5 O- , bearing an unpaired electron at a bridging oxygen atom (Ob.- ), towards methane under thermal collision conditions has been studied by mass spectrometry and density functional theory calculations. This reaction follows the mechanism of hydrogen atom transfer (HAT) and is facilitated by the Ob.- radical center. The reactivity of (MoO3 )5 O- can be traced back to the appropriate orientation of the lowest unoccupied molecular orbitals (LUMO) that is essentially the 2p orbital of the Ob.- atom. This study not only makes up the blank of thermal methane activation by the Ob.- radical on negatively charged clusters but also yields new insights into methane activation by the atomic oxygen radical anions.
Databáze:	OpenAIRE
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