Toward the preparation of the HAuF₆, HAu₂F₁₁, and HAu₃F₁₆ superacids: Theoretical study

Abstract

We apply the B3LYP and QCISD theoretical methods with the 6-31111G(d,p) basis set and the LANL2DZ effective core potentials to investigate the reaction paths leading to the preparation of

Mg3F7: A superhalogen with potential for new nanomaterials design

“…These hypervalent structures were given the name "superhalogens" by Gutsev and Boldyrev who proposed their existence in the early 1980s and have introduced a simple MX k + 1 formula, where M is the main group or the transition metal atom, X is a halogen atom, and k is the maximal formal valence of the atom M. [4] Up to now, a great number of theoretical and experimental studies have been performed to explore new superhalogen species and find ways to increase their application scope. [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] The main aim of investigating novel superhalogen systems is to deliver reliable data and predictions considering the possible use of such compounds as electron acceptors (oxidizing agents). Due to their strong oxidizing capability, superhalogens can be used to access the high oxidation states otherwise unreachable in conventional chemistry.…”

Superacidity of P(OH)3 and SO(OH)2 derivatives of cyclopentadiene and vinylcyclopentadiene in the gas phase: A computational DFT analysis

“…Superacids are important reagents in chemistry due to their applications as catalysts in a great variety of transformations in the chemical industry [5][6][7] and synthesis of organic compounds. [8][9][10][11][12][13] Therefore, in past decades much research interest has been devoted to the design, synthesis and assessment of highly acidic materials. This holds, in particular, for neutral organic superacids, since they possess a number of distinct advantages over their mineral (inorganic) counterparts in solution, being reactive in mild chemical environments.…”

Icosahedral Carborane Superacids and their Conjugate Bases Comprising H, F, Cl, and CN Substituents: A Theoretical Investigation of Monomeric and Dimeric Cages

“…[8,9] Due to their unusual properties, superacids are the subject of ongoing theoretical [10][11][12][13][14] and experimental [15][16][17][18][19][20][21][22][23][24] investigations focused mainly on their structure, acidity, and stability. Our contribution to these studies include predicting the acidity of the aluminumbased Al n F 3n /HF (n = 1-4) systems [25] and the compounds containing In, Sn and Sb, [26] Au, [27] Ti and Ge, [28] investigating the saturation of the acidity of nHF/AlF 3 and nHF/GeF 4 (n = 1-6) superacids caused by increasing the number of surrounding HF molecules, [29] describing the fragmentation process of the HAlF 4 and HGaF 4 superacids induced by an excess electron attachment, [30,31] and demonstrating the catalytic usefulness of various superacids. [32-36]] Theoretical approach commonly utilized to estimate the acid strength of superacids is based on calculating the Gibbs free energies of deprotonation reactions (DG 298 acid ).…”

“…It should also be noted that such a search for new systems possessing significant acid strength might be carried out by combining selected superhalogen anions (originally proposed by Gutsev and Boldyrev [38] and identified experimentally almost two decades later [39] ) with the additional proton. [25] even though several very strong acids have been recently proposed by following this route [25][26][27][28][40][41][42][43] most of them have not been experimentally obtained thus far. Therefore, it seems that the strongest superacids presently known (i. e., experimentally confirmed) are carborane acids whose enormous acid strength is likely related to the large stability of the icosahedral CB 11 'carborane core'.…”