Ionic dissociations of chlorosulfonic acid in microsolvated clusters: A density functional theory and ab initio MO study

Abstract

n (n = 0-3) was investigated by density functional theory and ab initio molecular orbital theory. The equilibrium structures, binding energies, and thermodynamic properties, such as relative enthalpy and relative Gibbs free energy, and were calculated using the hybrid density functional (B3LYP) method and the second order Møller-Plesset approximation (MP2) method with the 6-311++G** basis set. Chlorosulfonic acid was found to require a minimum of three water molecules for ionization to occur and at least one water molecule to protonate ammonia. The corresponding clusters with fewer water molecules were found to be strongly hydrogen-bonded. The related properties and acid strength of chlorosulfonic acid were discussed and compared to the acid strengths of perchloric acid and sulfuric acid in the context of clusters with ammonia and water. The relative stabilities of these clusters were also investigated. chlorosulfonic acid, molecular cluster, density functional theory, ab initio method

New metal extractants and super-acidic ionic liquids derived from sulfamic acid

“…Equimolar amounts of phenol were added to compare the degree of protonation of phenol ( 13 C NMR) with other strong mineral acids: H 2 SO 4 (pK a1 E À3) and HSO 3 Cl which is an even stronger acid than HClO 4 (pK a E À10). [30][31][32] The full experimental procedure is given in the ESI. † Compounds 3 and 4 as well as HSO 3 Cl were able to fully protonate phenol (pK a = À7), 33 while H 2 SO 4 resulted only in the partial protonation of phenol.…”

Theoretical Study of Abstraction and Addition Reactions of 2,4,4-Trimethyl-1-pentene with H and O(3P) Radical

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