Design of Molecular Recognition Sites and Understanding of Ion-Exchange Mechanism

Abstract

Computational chemistry is a powerful tool that can provide increased insight and understanding of many complex topics. Chemists and chemical engineers now have an additional tool available that is complementary to traditional experimental and theoretical techniques. This paper focuses on how we utilize the advantage of molecular modeling and related computational techniques to design molecular recognition sites of separation materials and understand ion-exchange mechanism.
β-diketone derivatives for Al (III) /In (III) separation, and bidendate organophosphorus extractants for lanthanoid element separation were evaluated by quantitative sturucture-property relationship (QSPR) . The structure of Sb (III) /N-methyl-glucamine (NMG) complex was investigated, and it was verified that an Sb (III) ion formed a coordination complex with two adjacent hydroxyl groups of two NMG moieties. Semi-empirical quantum mechanics and ab initio calculations were conducted for β-1, 3-D-glucan models, and a new intermolecular hydrogen bond was proposed. The new hydrogen bonds are connected along the helix, traversing three glucan chains to make a left-handed helix. Molecu-lar dynamics simulations were carried out to gain an atomic-level picture of the structure and dynamics of reverse micelles formed by two kinds of surfactants: sodium bis (2-ethylhexyl) sulfosuccinate, known as AOT and a new synthesized surfactant, dioleyl phosphoric acid (abbreviated as DOLPA) .