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)

Celina Sikorska

Abstract

The 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.
Author Celina Sikorska (FCh / DTCh / LMM)
Celina Sikorska,,
- Laboratory of Molecular Modeling
Journal seriesChemical Physics Letters, ISSN 0009-2614, (A 25 pkt)
Issue year2015
Vol638
Pages179-186
Publication size in sheets0.5
DOIDOI:10.1016/j.cplett.2015.08.043
URL http://dx.doi.org/10.1016/j.cplett.2015.08.043
Languageen angielski
Score (nominal)30
ScoreMinisterial score = 25.0, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, ArticleFromJournal
Publication indicators WoS Impact Factor: 2015 = 1.86 (2) - 2015=1.839 (5)
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