Ab initio investigations on the stabilities of AuO _n ^{q −} (q  = 0 to 3; n  = 1 to 4) species: Superhalogen behavior of AuO_n (n  ≥ 2) and their interactions with an alkali metal

Abstract

Theoretical density functional calculations are performed on AuOnq− species for q = 0–3 and n = 1–4 in various spin states. AuOn species are found to be relatively more stable in their mono‐anionic forms and behave as superhalogens for n ≥ 2. The maximum oxidation state of Au is found to be +7 in these species, but limited to +5. This fact is explained by considering interactions of AuOn superhalogens with K atom and which leads to the formation of more stable KAuOn complex up to n = 3, only. Thus, the present study is expected not only to motivate the synthesis of a new class of salts but also to assign the maximum oxidation state of gold. © 2013 Wiley Periodicals, Inc.

The highest oxidation state of Au revealed by interactions with successive cl ligands and superhalogen properties of AuCln (n = 1–6) species

“…[21] Thus, the 16 and higher oxidation states of Au need further investigations. In a recent investigation on AuO n species (n 5), we have also shown 15 as the most favorable oxidation state of Au in these species, on the basis of a stable complex salt KAuO 3 [22] . However, we found (KAuO 2 )O 2 complex instead of any stable KAuO 4 species.…”

Competition between halogen bond and hydrogen bond in complexes of superalkali Li3S and halogenated acetylene XCCH (X = F, Cl, Br, and I)

“…The interaction of superhalogens LiF 2 and superalkali Li 2 F can lead to the formation of ring‐shaped Li 3 X 3 supersalts with an aromatic character . Some especial structures and properties were also reported for other types of superatoms …”

“…[23] Some especial structures and properties were also reported for other types of superatoms. [24][25][26] Thus, it is interesting to combine the superatoms and molecules through noncovalent interactions, [27][28][29][30] which would be very important for the construction of novel materials. Superhalogen and superalkali are two important types of superatoms.…”

Superhalogen properties of ReF (n≥ 6) species

“…In subsequent studies, transition metal based superhalogens have been investigated as they are known to possess variable coordination number due to presence of d orbital electrons. A number of transition metal fluorides [10][11][12][13][14][15][16][17][18][19][20] and oxides [21][22][23][24][25][26] have been reported whose EAs are found to be much higher than halogens. For example, manganese (Mn), a 3d transition metal with configuration 3d 5 4s 2 having 7 electrons in its outermost orbital behave as superhalogen when combined with four oxygen atoms i.e.…”