Funding,

Title: GOLD NANOCLUSTERS AS SUPERATOMS. THEORETICAL STUDIES TOWARDS NOVEL CONCEPTS, CHALLENGES, DESIGN AND APPLICATIONS.

Role: Principal investigator

Source and ID: FONDECYT N° 1180683

  • FONDECYT postdoctorado 3190335, Chile 2019-2021. Macarena Rojas, Role: Investigator patrocinante. (Ranked #3 in study section)

Title: Expanding the chemistry of [Re6Se8]2+. Ligand engineering towards efficient and tunable luminescent molecular clusters.

  • FONDECYT postdoctorado 3190329, Chile 2019-2021. Peter Rodriguez, Role: Investigator patrocinante. 3190329

Title: Ligand Dynamics and Fluxionality in Ligand-protected Gold Clusters. Theoretical study of their role in the electronic structure, bonding, and optical molecular properties towards a rational tuning of nanostructures.


Previous: 
 

Title:DESIGN OF MOLECULAR PRECUSORS BASED ON MACROCYCLIC CLUSTERS TOWARDS THE OBTENTION OF SUPRAMOLECULAR ASSEMBLIES. A THEORETICAL-EXPERIMENTAL APPROACH
Role: Principal investigator
Source and ID: FONDECYT N° 1140359

 

Title:Molecular Engineering and Supramolecular Chemistry for Catalysis, Electrocatalysis, Remediation and Energy Conversion
Role: Investigator
Principal Investigator: Prof. Ramiro Arratia-Perez
Source and ID: PROJECT MILLENNIUM No. RC120001
http://www.ingenieriamolecular.cl/ 

 

Title:RELATIVISTIC ELECTRONIC STRUCTURE OF MOLECULAR PRECURSORS INCLUDING LANTHANIDE AND ACTINIDE COMPLEXES
Role: Co-Investigator
Principal Investigator: Prof. Ramiro Arratia-Perez
Source and ID: FONDECYT N° 1110758

Title:MACROCYCLIC CLUSTERS. RELATIVISTIC CALCULATIONS ON MOLECULAR LUMINESCENCE AND ELECTRONIC DELOCALIZATION PROPERTIES, TOWARDS THE DESIGN OF SUPRAMOLECULAR ASSEMBLIES
Role: Principal investigator
Source and ID: FONDECYT N° 11100027
**Project ranked #1 in the study section

 

Title:Molecular Engineering and Supramolecular Chemistry for Catalysis, Electrocatalysis, Remediation and Energy Conversion
Role: Investigator
Principal Investigator: Prof. Ramiro Arratia-Perez
Source and ID: PROJECT MILLENNIUM No. P07-006F
http://www.ingenieriamolecular.cl/ 


Title:Formation of supramolecular arrays. Pyrazole-derivatives as stabilizing ligands of coinage metals extended arrays.
Role: Principal Investigator
Source and ID: Universidad Andres Bello UNAB DI-28-12/R, 2012-2013

 

Main research interest,

Research in the Muñoz Lab. solves problems in Inorganic, Organic, Organometallic, Excited-state Chemistry using theoretical and computational methodologies, in order to understand the electronic structure and related molecular properties, increasing the knowledge about experimental Physico-chemical observables.

Currently, we are engaged in the following areas:

  • Theoretical chemistry employing relativistic methodologies

  • Prediction of molecular metallic clusters and main group aggregates

  • Group theory applications

  • Understanding of experimental observations in collaboration with the experimentalist

  • Magnetic response (nuclear shielding tensors, chemical shift anisotropy, and induced magnetic field)

  • Closed-shell interactions in coinage metal clusters (d10-d10)

  • Non-covalent interactions, Host-Guest, Cation-π, Anion-π systems, etc.

  • Superatoms and molecules made from,

  • Analysis of UV-vis, FTIR, EPR, and multi-nuclear NMR

  • Inorganic and Organometallic synthesis. We are also engaged in the synthesis and characterization of some interesting molecules.

  • Open to any other interesting field

  • Postodoctoral project: "Expanding the chemistry of [Re6Se8]2+ cluster. Ligand Engineering towards efficient and tunable luminescent molecular clusters", which consists of performing the synthesis of hexarhenium (III) clusters of general formula [Re6Se8]2+, to characterize and theoretically study new cluster complexes that serve as building blocks for functional materials using ligand engineering in hexarhenium clusters. The idea is to generate hexarhenium (III) cluster complexes with terpyridines, which are also being designed and synthesized by us. This opens the door for us to explore the properties of the new hexarhenium (III) cluster-terpyridine complexes, with interesting optical, redox, and photochemical properties applying ligand engineering in the design of the new compounds.

  • Postdoctoral project: "Ligand Dynamics and Fluxionality in Ligand-protected Gold Clusters. Theoretical study of their role in the electronic structure, bonding, and optical molecular properties towards a rational tuning of nanostructures", aims to investigate theoretically the effect of ligand dynamics and fluxionality on different Aun(SR)m cluster models such as Au44(SR)30, Au67(SR)35, Au102(SR)44, Au133(SR)52, and Au144(SR)60, respectively. For these clusters, we will evaluate extensively the different arrangement of the ligand shell and the inner metallic core. In addition, different ligands such as R= -H, -Et, -Me, -Et, -Ph, and -Bz, will be included to gaining a global view of the interaction between the inner core and the outer layer. We study the core-ligand or ligand-core transitions seeking the gaining in knowledge necessary to the design of dyes for solar cells, systems with localized excited states for singlet oxygen production, light-driven structural modifications at the excited states, among others, involving the
    ligand and core dynamics and fluxionality.