Computational study of bonding and chemical interactions in complexes formed by oxocarbons, pseudo-oxocarbons, and squaraines with spectroscopic, electronic and optical properties

Abstract

This research project aims to use theoretical methods to study the structural effects, intermolecular forces, electronic properties and nature of chemical bonds in molecules and complexes formed by oxocarbons, pseudo-oxocarbons and squaraines, which may exhibit electronic, spectroscopic, and optical properties. Will be analyzed the effects derived from electronic and charge transfer, morphology, electronic structure, chemical bonding and interactions responsible for self-organization of systems aiming at a better understanding of the processes responsible for the properties of these 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), SAPT (Symmetry-Adapted Perturbation Theory), among others. (AU)