Potential candidates for hyperhalogens: A comparative study of BO2, AlO2, and VO3 species

Abstract

Recent work has shown that BO(2) which is a superhalogen with an electron affinity of 4.46 eV, can be used as building block of a new class of molecules/clusters whose electron affinities can exceed that of BO(2). This class of molecules was named hyperhalogens and the concept was illustrated by focusing on Au(BO(2))(2). Here we explore other superhalogens besides BO(2) to see if they too can be used to form hyperhalogens. We have chosen to focus on AlO(2) which is valence isoelectronic with BO(2) as well as VO(3) which involves a transition metal atom. The results obtained using density functional theory show unexpected behavior: Although AlO(2) and VO(3) are both superhalogens such as BO(2), only Na(BO(2))(2) is a hyperhalogen while Na(AlO(2))(2) and Na(VO(3))(2) are not. The origin of this anomalous result is traced to the large binding energy of the dimers of AlO(2) and VO(3).

Photoelectron spectroscopy and theoretical study of M(IO3)2− (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior

“…18 Therefore, the electron affinities (EAs) of hyperhalogens are much higher than those of their superhalogen building blocks. Further theoretical calculations on high EA species suggested that Na(BO 2 ) 2 , 19 and Mn 4 Cl 9 24 can also be considered as hyperhalogens. 25 In a recent theoretical study, Anusiewicz 26 predicted that various acidic functional groups (ClO 4 , ClO 3 , NO 3 , HSO 4 , etc.)…”

Are superhalogens without halogen ligand capable of transcending traditional halogen-based superhalogens? Ab initio case study of binuclear anions based on pseudohalogen ligand

“…Large deviation of OVGF results has been reported for binuclear superhalogen anions [Mg 2 (CN) 5 ] −1 when compared with high-level CCSD(T) calculations. 33,44 Therefore, besides the direct OVGF calculations, the indirect approach consisted of subtracting the anion energies from those of the neutral at the same level 15,20,22,33,40,52,61 has been performed with HF, MP2, CCSD and CCSD(T) 27 methods.…”

Can Fluorinated Molecular Cages Be Utilized as Building Blocks of Hyperhalogens?

“…More recently,J ena and co-workers [40] proposed the concept of hyperhalogens as an ew class of highly electronegative species, in which the peripheral halogen atoms in at ypical superhalogen are replaced with the superhalogen moiety BO 2 .T he electron affinities of hyperhalogens can even surpass those of their superhalogen ligands. Am ultitude of hyperhalogens have been reported since 2010, such as Au(BO 2 ) 2 , [40] Cu(BO 2 ) 2 , [41] Na(BO 2 ) 2 , [42] Al(BO 2 ) 4 , [43] Ag(BO 2 ) 2 , [44,45] and Al(BF 4 ) 4 , [46] as well as the "magnetic hyperhalogens" Mn(BO 2 ) n and Fe(BO 2 ) n (n = 3, 4), [47] and "aromatich yperhalo-Based on the density functional theory for exchange-correlation potential, fluorocarbon molecular cages are investigated as buildingb locks of hyperhalogens. By utilizing C 8 F 7 as al igand,aseries of hyperhalogen anions, that is, M(C 8 F 7 ) 2 À (M = Li, Na, and K) and M(C 8 F 7 ) 3 À (M = Be, Mg, and Ca), are modeled.…”