Utilizing fluoroxyl groups as ligands in superhalogen anions: an ab initio study of the M(OF)-k+1 systems (M = Li, Na, K, Be, Mg, Ca, B, Al)
AbstractThe utilizing fluoroxyl groups as ligands in the superhalogen anionic species is proposed and discussed on the basis of the ab initio outer valence Green function (OVGF) theoretical results. The representative species, such as Li(OF)2−, Na(OF)2−, K(OF)2−, Be(OF)3−, Mg(OF)3−, Ca(OF)3−, B(OF)4−, and Al(OF)4−, were designed and studied at the OVGF/6–311+G(3df)//MP2/6-311+G(d) level. The lowest and highest electron binding energies for the species considered were found for the Na(OF)2− (5.151 eV) and Al(OF)4− (7.566 eV), respectively.
|Journal series||Chemical Physics Letters, ISSN 0009-2614, (A 25 pkt)|
|Publication size in sheets||0.5|
|Score|| = 25.0, 20-12-2017, ArticleFromJournal|
= 30.0, 20-12-2017, ArticleFromJournal
|Publication indicators||: 2015 = 1.86 (2) - 2015=1.839 (5)|
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