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Freza, Sylwia; Skurski, Piotr

doi:10.1016/j.cplett.2010.01.022

Cited by 92 publications

(40 citation statements)

References 42 publications

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“…Although OVGF method has been proven to be suitable for the prediction of VDE values of closed-shell superhalogens, 8,14,16,17,19,24 it overestimates the VDE values here by ∼0.5 eV in comparison with MPW1PW91 results. This kind of disadvantage of OVGF method has also been reported in our previous study on dinuclear magnetic superhalogens.…”

Section: Vertical Detachment Energiescontrasting

confidence: 52%

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study

Yang

Yin

et al. 2013

The Journal of Chemical Physics

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The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

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Section: Vertical Detachment Energiescontrasting

confidence: 52%

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study

Yang

Yin

et al. 2013

The Journal of Chemical Physics

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“…For each value of m we have calculated the equilibrium geometry of neutral and anionic BC 5 H 6Àm (CN) m molecules and determined their EAs and VDEs. However, the NICS(1) value (À8.40 ppm) of BC 5 (CN) 6 is lower than that of C 6 H 6 (À10.17 ppm). The variation of VDE and NICS values as a function of CN ligands are given in Figure 6.…”

mentioning

confidence: 82%

“…Superhalogens [1][2][3][4][5][6][7] are a class of molecules whose electron affinities (EAs) are larger than those of halogen atoms. Because of their high oxidizing property and large size, superhalogens not only form compounds with noble-gas atoms [8,9] but also serve as weakly coordinating anions.…”

mentioning

confidence: 99%

Organic Superhalogens

Giri¹,

Child²,

Jena³

2014

ChemPhysChem

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Using first-principles calculations with predictive capability we show that organic molecules having negative electron affinity can be transformed to superhalogens with electron affinities far exceeding that of chlorine, once its core and ligand atoms are suitably replaced. The discovery of organic superhalogens could have significant impact in chemistry, allowing the synthesis of new materials and compounds.

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“…the F@Ge 9 complex has al ower VDE than the corresponding CN-substituted complex. This can be attributed to the fact that the CN group is more electron-withdrawing in nature than F. To assess whether the VDE could be further increased by substitutionw ith electron-withdrawingg roups, we substituted the Ha toms in C 2 HBN 2 F 3 and C 2 HBN 2 (CN) 3 by Fa nd CN groups, respectively,t oo btain the ligands C 2 BN 2 F 4 and C 2 BN 2 (CN) 4 Figure 2 and the corresponding VDE values are displayed in Table 1. Optimizedg eometries of all of the complexes alongw ith Cartesian coordinates are given in the Supporting Information (Figures S1-S4).…”

Section: Resultsmentioning

confidence: 99%

“…Negativei ons, like those of the halogens, play importantr oles in chemistry.T hey not only couple with suitable counter ions to form salts, but also act as good oxidants and purifying agents. Memberso faspecial class of moleculesk nown as superhalogens [1][2][3][4][5][6][7][8] have been reported, the electron affinities (EA) of whicha re highert han that of the chlorine atom (3.6 eV). In view of these high EA values, the superhalogensa re expected to serve as bettero xidizing agents than chlorine.…”

Section: Introductionmentioning

confidence: 99%

Deltahedral Organo‐Zintl Superhalogens

Reddy

Parida

Chakraborty³

et al. 2018

Chemistry A European J

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Zintl ions constitute a special type of naked anionic clusters, mainly consisting of Group 13, 14, and 15 elements of the Periodic Table. Due to the presence of multiple negative ions, the chemistry of Zintl ions is unique. They not only form Zintl phases with alkali and alkaline-earth metal cations, but also form organo-Zintl clusters with distinct properties. By first-principles calculations based on density functional theory, we have designed a new deltahedral organo-Zintl cluster with Ge as the core and aromatic heterocyclic compounds as ligands. Calculations on such complexes show that they form a special class of system known as a superhalogen (SH), with a high vertical detachment energy of 4.9 eV. The density of states (DOS), partial DOS, and different molecular orbitals give additional information about the bonding features of the complexes.

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Enormously large (approaching 14 eV!) electron binding energies of [HnFn+1

Cited by 92 publications

References 42 publications

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study

Organic Superhalogens

Deltahedral Organo‐Zintl Superhalogens

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