The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion

Abstract

This research project aims to use theoretical methods to study the structure, weak interactions, reactivity, physical properties and nature of chemical bonds in molecules, complexes, supramolecular systems and self-organized nanostructures. Two important classes of compounds are considered: 1) supramolecular chemistry of pyrazole complexes; 2) natural compounds and metal oxides for energy conversion and storage and/or that can also show electrochromic proprierties. The research project can be developed with an inter and multidisciplinary character, with collaborations that could result in theoretical/experimental works. In order to understand the processes involved in new materials with properties suitable for use in catalysis, medicine, electrochromism, and energy storage and conversion (microbatteries lithium), should be considered the effects due to charge transport, as well as electronic transfer, morphology, interfaces, electronic structure, chemical bonds and interactions responsible for self-organization of materials. For this purpose will be employed ab initio and DFT methods in conjunction with effective core potentials for transition metals. Among the techniques to be used include the following methods: NBO (Natural Bond Orbitals), AIM (Atoms in Molecules), ELF (Electron Localization function), EDA (Energy Decomposition Analysis), CDA (Charge Decomposition Analysis), HOMA (Harmonic Oscillator Model of Aromaticity), NICS (Nucleus Independent Chemical Shift), NRT (Natural Resonance Theory), SAPT (Symmetry-Adapted Perturbation Theory), among others. (AU)