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Multiconfigurational quantum chemical approach to supramolecular chemistry using metallocyanides

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