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

• Grant number: 12/22440-0
• Support Opportunities: Scholarships in Brazil - Master
• Start date: May 01, 2013
• End date: April 30, 2015
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Renato Luis Tame Parreira
• Grantee: Eder Henrique da Silva
• Host Institution: Pró-Reitoria Adjunta de Pesquisa e Pós-Graduação. Universidade de Franca (UNIFRAN). Franca , SP, Brazil
• Associated research grant: 11/07623-8 - 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, AP.JP

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)

Scientific publications

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

DUARTE LOPEZ, ALFREDO HENRIQUE; CARAMORI, GIOVANNI FINOTO; COIMBRA, DANIEL FERNANDO; TAME PARREIRA, RENATO LUIS; DA SILVA, EDER HENRIQUE. The Two Faces of Hydrogen-Bond Strength on Triple AAA-DDD Arrays. ChemPhysChem, v. 14, n. 17, p. 3994-4001, DEC 2 2013. (12/22440-0, 11/07623-8)