Multiconfigurational quantum chemical approach to supramolecular chemistry using metallocyanides

• Grant number: 10/15762-5
• Support Opportunities: Scholarships abroad - Research
• Start date: December 06, 2010
• End date: March 05, 2011
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
• Principal Investigator: André Luiz Barboza Formiga
• Grantee: André Luiz Barboza Formiga
• Host Investigator: Kristine Pierloot
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Institution abroad: University of Leuven, Leuven (KU Leuven), Belgium

Abstract

An area in constant expansion, supramolecular chemistry offers an alternative to the synthesis of molecular-based devices. In this field, the use of coordination compounds as building blocks is one of the most successful approaches. This project is based on the study of electronic properties of metallocyanides that have been used as building blocks for molecular based films, nanoparticles and materials known as Prussian Blue analogues. The complexes have N-heterocyclic ligands that strongly modify the electronic properties of the compounds. In the Computational Coordination Chemistry group at Leuven, state of the art multiconfigurational ab initio and density functional calculations will be performed to investigate the electronic structure of these transition metal complexes with the main focus on electronic spectroscopy. (AU)