Welcome to the website of the Computational OrganoMetallic and Inorganic Chemistry (COMIC) group at the Department of Chemistry at Universidad Técnica Federico Santa María (UTFSM).
In the COMIC group, we apply quantum chemistry methods to contemporary chemical problems, including the rational design of efficient multi-electron catalysts, the explicit control of ligand redox activity and non-innocence, small molecule activation with homogenous systems, spin-crossover of first-row transition metal complexes, reactivity of P450 enzymes towards inert C–H bonds and so on. Our genuine belief is that rational redox-leveling in general, derived through large-scale computational and conceptual studies on either biological or biomimetic systems, will ultimately lead to innovative design principles and help revolutionizing the recent development protocols of redox catalysts, which would solve many crippling problems of the existing technological solutions. When applying our systematic large-scale computational approach, DOMINO, our in-house developed calculation manager facilitates our everyday work.
In our projects we always go beyond crunching numbers with computers, as we intend do derive practically useful concepts that can be directly communicated to experimentalists, students and even to the general public. To fulfill these hopes we apply a fine selection and combination of state-of-the-art analyzing techniques, such as energy decomposition analyses (e.g. EDA), Natural Orbital for Chemical Valence (NOCV) analysis, Non-Covalent Interaction (NCI) method, Natural Resonance Theory (NRT), MEP, aromaticity measures, Fukui functions and QTAIM, which most often leads to a comprehensive consensus understanding of the investigated phenomenon.
Molecular Titanium Nitrides: Nucleophiles Unleashed
Chem. Sci. 2017, 8, 1209-1224.
Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy and Effective Oxidation State Analyses
Inorg. Chem., 2016, 55, 2185-2199.
Cyclo-P3 Complexes of Vanadium: Redox Properties and Origin of the 31P NMR Chemical Shift
J. Am. Chem. Soc. 2015, 137, 15247-15261.
Revealing the Thermodynamic Driving Force for Ligand-Based Reductions in Quinoids; Conceptual Rules for Designing Redox Active and Non-Innocent Ligands
Chem. Sci. 2015, 6, 4109-4117.
Room Temperature Dehydrogenation of Ethane, Propane, Linear Alkanes C4–C8, and Some Cyclic Alkanes by Titanium–Carbon Multiple Bonds
J. Am. Chem. Soc. 2013, 135, 14754-14767.
A Planar Three-Coordinate Vanadium(II) Complex and the Study of Terminal Vanadium Nitrides from N2: A Kinetic or Thermodynamic Impediment to N–N Bond Cleavage?
J. Am. Chem. Soc. 2012, 134, 13035-13045.