Water clusters as bifunctional catalysts in organic chemistry: the hydrolysis of oxirane and its methyl derivatives

Abstract

This contribution explores the bifunctional catalytic activity of water clusters ((H2O)n with n = 1 – 5) in organic chemistry similar to that observed in the formation of H2SO4 in...

Atoms in molecules in real space: a fertile field for chemical bonding

“…Similar results are obtained for the hydrolysis of oxyrane and its methyl derivatives in neutral water. 159 The utility of IQA to describe chemical reactivity can be augmented by coupling it with the reaction force, F(x) = À(dE(x)/dx), a projection of the Hellmann-Feynman forces acting on the nuclei of a molecular system onto a reaction coordinate x that is usually determined by an intrinsic reaction coordinate algorithm. Thus, the IQA decomposition of F(x) into self-atomic/group components and classical/exchange-correlation interaction terms, which can be obtained through differentiation of cubic splines, yields chemically appealing images in terms of bonds, covalency and ionicity for different types of reactions.…”

“…Similar results are obtained for the hydrolysis of oxyrane and its methyl derivatives in neutral water. 159…”

Reactivity of hydrogen-bonded complexes of water, methanol, phenol and methyl amine

“…The greatest results have been achieved in the study of processes involving water. [25][26][27] The reasons for the increased reactivity of hydrogen-bonded complexes in comparison with monomers in most cases are not analyzed. It remains unclear as to which features of the electronic structure of the hydrogenbonded complexes are responsible for their increased reactivity compared to monomers.…”