title: Theoretical search for alternative nine-electron ligands suitable for superhalogen anions.
abstract: The calculations performed at the OVGF/6-311++G(3df,3pd)//MP2/6-311++G(d,p) level for the representative NaX(2)(-) and AlX(4)(-) anions matching the MX(k+1)(-) superhalogen formula and utilizing 9-electron systems (i.e., consisting of various possible combinations of atoms containing nine electrons when brought together) revealed that the OH, Li(2)H(3), and NH(2) groups might be considered as alternative ligands X due to their thermodynamic stability and large values of electron binding energy (approaching or even exceeding 6 eV in some cases). All aluminum-containing AlX(4)(-) anions (excluding Al(HBLi)(4)(-)) were predicted to be thermodynamically stable, whereas the NaX(2)(-) anions for X = CH(3), HBLi, CLi, BeB, and H(2)BeLi were found to be susceptible to the fragmentations leading to Na(-) loss. Among the MX(k+1)(-) (M = Na, Al; X = Li(2)H(3), OH, H(2)BeLi, BeB, NH(2), HBLi, CH(3), Be(2)H, CLi) anions utilizing systems containing 9 electrons (and thus isoelectronic with the F atom) the largest vertical electron detachment energy of 6.38 eV was obtained for Al(OH)(4)(-).
authors.affiliation: Department of Chemistry, University of Gdańsk, Sobieskiego 18, 80-952 Gdańsk, Poland.
authors.forename: Celina
authors.initials: C
authors.lastname: Sikorska
authors.forename: Sylwia
authors.initials: S
authors.lastname: Freza
authors.forename: Piotr
authors.initials: P
authors.lastname: Skurski
authors.forename: Iwona
authors.initials: I
authors.lastname: Anusiewicz