NDLI: Pyridyne radical cations produced by photodissociation of Mg<sup>˙+</sup>(multifluoro-pyridine) complexes: A combined experimental and theoretical study

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Pyridyne radical cations produced by photodissociation of Mg^˙+(multifluoro-pyridine) complexes: A combined experimental and theoretical study

Content Provider	Royal Society of Chemistry (RSC)
Author	Wu, Yun-Dong Zhang, Xin-Hao Liu, Hai-Chuan Yang, Shihe Wang, Changsheng
Copyright Year	2007
Abstract	Gas phase complexes Mg˙+(2,6-difluoropyridine) (1) and Mg˙+(pentafluoropyridine) (2) have been subjected to photodissociation in the spectral range of ∼230–440 nm. Except for the evaporative photofragment Mg˙+, the primary photoproduct for 1 is C5H3N˙+, which is associated with the rupture of two C–F bonds by the photoexcited Mg˙+, forming very stable MgF2. In contrast, the direct loss of MgF+ is more favorable for 2 due to fluorine substitution. Given enough energy, C5H3N˙+ can undergo decomposition to form C4H2˙+ and HCN. These results are very different from those for Mg˙+(2-fluoropyridine), highlighting the significance of the additional F at C6 of 1 and 2. Density functional theory (DFT) calculations have been employed to examine the geometries and energetics of the complexes as well as relevant reaction mechanisms. All of the complexes feature the direct attachment of Mg˙+ to the N atom. The key intermediate is found to be FMg+(C5HxF4−xN) (x = 3 or 0), which can lead to the formation of MgF+ directly or MgF2 through activation of another C–F bond adjacent to N, producing the pyridyne radical cations. However, hydrogen-transfer prior to the rupture of the second C–F bond followed by ring-opening of C5H3N˙+ may result in the formation of chain forms of C5H3N˙+. The influence of the fluorine substitution on the competition of the two routes have been demonstrated.
Starting Page	607
Ending Page	615
Page Count	9
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	5
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b614445d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Energetics Fluorine Chemical bond Density functional theory Photodissociation
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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