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RESEARCH INTERESTS

Reaction Mechanisms of Organic and Organometallic Reactions (Homogeneous Catalysis)

Since I was a child, I was intrigued about the way the molecules collide each other and combine themselves assembling a new structure, with different chemical (and physical) properties. My first touch, when I was twelve, was when my father took me to a Lab of Organic Chemistry. There, I was questioned about predicting which color would be resulting when mixing two different colored chemical solutions. I thought it would follow the mixing color rule (red plus yellow gives orange, blue and yellow give green, etc.) but it was not, instead pallid red and blue could give, for instance, a transparent color solution plus a precipitate. So, many years later after learning about color changes, I got in love with reaction mechanisms. It is like solving a puzzle. Reaction mechanisms require creativity, imagination, and of course, chemical intuition, that is part of the challenge; the other side is that every chemistry can have a very different reaction mechanism. There are no limits for proposing new transition states when investigating a chemical reaction. Periodic table is like a chess table: different openings and combining, let’s say, 105 elements in different ways is never ending. Of course, we try to propose the best reaction path but we know we are not infallible; we get a lot of fun in doing so.

Representative Publications:

 

  1. Thomas R. Cundari, J. Oscar C. Jiménez-Halla, Glenn R. Morello, Sriddar Vaddadi, Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation, J. Am. Chem. Soc. 2008 130 13051-13058. Article

  2. J. Oscar C. Jiménez-Halla, Miquel Solà, Dötz Benzannulation Reaction: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes, Chem. Eur. J. 2009 15 12503-12520. Article

  3. Diego M. Andrada, J. Oscar C. Jiménez-Halla, Miquel Solà, Mechanism of the Aminolysis of Fischer Alcoxy- and Thiocarbene Complexes: A DFT Study, J. Org. Chem. 2010 75 5821-5836. Article

  4. Holger Braunschweig, Peter Brenner, Rian D. Dewhurst, Frank Guethlein, J. Oscar C. Jimenez-Halla, Justin Wolf, Lisa Zollner, Observation of Elementary Steps in the Catalytic Borane Dehydrocoupling Reaction, Chem. Eur. J. 2012, 18, 8605-8609. Article

  5. J. Oscar C. Jimenez-Halla, Marcin Kalek, Jacek Stawinski, Fahmi Himo, Computational Study of the Mechanism and Selectivity of Palladium-Catalyzed SN2’ Propargylic Substitution with Phosphorus Nucleophiles, Chem. Eur. J. 2012, 18, 12424-12436. Article

Studies of Electronic Structure of Compounds Showing New Chemical Bonds

We are interested on the computational investigation of compounds synthesized by our experimental colleagues especially in those containing a chemical bond between two atoms that meet together for the first time. And, in the quantum world, governed by the wave function, we can explore a finite but very large number of conformations on the potential energy surface computationally in order to predict the more feasible structure to exist in the real world (without taking into account that our computational methodologies and models are far away of simulating real conditions at all). Therefore, experiment is the most valuable thing a theoretician can take. So, we want to help to characterize better a new compound by analyzing its electronic structure by applying our computational techniques.

Representative Publications:

 

  1. J. Oscar C. Jiménez-Halla, Rafael Islas, Thomas Heine, Gabriel Merino, B19-: An Aromatic Wankel Rotor, Angew. Chem. Int. Ed. 2010 49 5668-5671; Ibíd., Angew. Chem. 2010 122 5803-5806. Article

  2. J. Oscar C. Jiménez-Halla, Yan-Bo Wu, Zhi-Xiang Wang, Rafael Islas, Thomas Heine, Gabriel Merino, CAl4Be and CAl3Be2-: Global Minima With a Planar Pentacoordinate Carbon Atom, Chem. Comm. 2010 46 8776-8778. Article

  3. Rosalba Juárez, Claudia Zavala-Oseguera, J. Oscar C. Jiménez-Halla, F. Matthias Bickelhaupt, Gabriel Merino, Radon Hydrides: Structure and Bonding, Phys. Chem. Chem. Phys. 2011 13 2222-2227. Article

  4. Owen Summerscales, J. Oscar C. Jimenez-Halla, Gabriel Merino, Philip P. Power, Unusual Electrocyclic Rearrangements with Group 14 Element Compounds: Reversible Isomerization of a pi-Aromatic Digermyl Complex with Carbon-Carbon and Germanium-Germanium Multiple Bond Cleavage, J. Am. Chem. Soc. 2011 133 180-183. Article

  5. Thomas Arnold, Holger Braunschweig, J. Oscar C. Jiménez-Halla, Krzysztof Radacki, Sakya S. Sen, Simultaneous Fragmentation and Activation of White Phosphorus, Chem. Eur. J. 2013, 19, 9114-9117. Article

Reactivity of Molecules containing Block-p Elements

Chemistry is a science about all of the possible combinations of elements. Its origin from alchemy and the ultimate aim, superstitious or not, were for controlling nature in our quest looking for the unity to all. Then, this world full of concepts makes us enter into paradoxes and rules that are not immutable laws. Not so many years ago, we thought about Organic Chemistry (C, H, O, N, S chemistry and relates) as our fundamental pillar in all Chemistry, a general box where we put all the other elements and we believed transition metals are the richer ones for doing Catalysis (and the rest beyond were rare earth elements (rare) or inactive noble gases. We, chemists in the world, are now doing a step forward accepting that was a good start but not an eternal true. Therefore, our group has turned to the chemistry of block-p elements, which under certain circumstances, can act as transition metals (in the sense, they also can do some catalysis). Boron chemistry is one of the most representative examples.

Representative Publications:

 

  1. Clara J. Durango-Garcia, J. Oscar C. Jiménez-Halla, Marcela López-Cardoso, Virginia Montiel-Palma, Miguel A. Muñoz-Hernández, Gabriel Merino, On the Nature of the Transition Metal-Main Group Metal Bond: Synthesis and Theoretical Calculations on Iridium Gallyl Complexes, Dalton Trans. 2010 39 10588-10589. Article

  2. Juan Nicasio-Collazo, Eleuterio Alvarez, Jose C. Alvarado-Monzon, Gabriel Andreu-de-Riquer, J. Oscar C. Jimenez-Halla, Luis M. De Leon-Rodriguez, Gabriel Merino, Ubaldo Morales, Oracio Serrano, Jorge A. Lopez, New Seven Membered Palladacycles: C-Br Bond Activation of 2-Br-Pyridine Derivative by Pd(II), Dalton Trans. 2011, 40, 12450-12453. Article

  3. Holger Braunschweig, Vladimir Dyakonov, J. Oscar C. Jimenez-Halla, Katharina Kraft, Ivo Krummenacher, Krzysztof Radacki, Andreas Sperlich, Johannes Wahler, An Isolable Radical Anion Based on the Borole Framework, Angew. Chem. Int. Ed. 2012, 51, 2977-2980. Article

  4. Holger Braunschweig, Alexander Damme, J. Oscar C. Jimenez-Halla, Thomas Kupfer, Krzysztof Radacki, Phosphine Adducts of 1,2-Dibromo-1,2-dimesityldiborane(4) – Between Bridging Halides and Rearrangements Processes, Angew. Chem. Int. Ed. 2012, 51, 6267-6271. Article

  5. Holger Braunschweig, Theresa Dellermann, Rian D. Dewhurst, William Ewing, Kai Hammond, J. Oscar C. Jiménez-Halla, Thomas Kramer, Ivo Krummenacher, Jan Mies, Ashwini K. Pukhan, Alfredo Vargas, Metal-Free Binding and Coupling of Carbon Monoxide at a Boron-Boron Triple Bond, Nature Chem. 2013, 5, 1025-1028. Article

Inorganic Clusters and Aromaticity

What makes a ligand the more suitable for a chemical reaction to proceed? Here, our intention is the design of new ligands, especially for Organometallic Chemistry, and enrich even more the variety of them that is already known by means of computational research. As usual, we are pursuing the goal of tuning the reactivity of a complex by making some modifications to the original structure of a ligand. We are working with different sets of inorganic clusters and one typical phenomenon found on them is the aromaticity. Again, as other concepts in Chemistry, aromaticity had had a diffuse interpretation and now, by realizing that this a multidimensional property, many colleagues have been contributing in showing this and other peculiarities for measuring stability of a molecule in terms of its structural, energetic, magnetic and electronic properties. We also want to keep working on the classification and depuration of this key concept in Chemistry.

Representative Publications:

 

  1. J. Oscar C. Jiménez-Halla, Eduard Matito, Juvencio Robles, Miquel Solà, Nucleus-Independent Chemical Shift (NICS) Profiles In A Series Of Monocyclic Planar Inorganic Compounds, J. Organomet. Chem. 2006 691 4359-4366. Article

  2. Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater, Miquel Solà, A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity, J. Chem. Theory Comput. 2010 6 1118-1130. Article

  3. Miquel Solà, Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater, A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity, Symmetry 2010 2 1156-1179. Article

  4. Florian Hupp, Mengtao Ma, Franziska Kroll, J. Oscar C. Jiménez-Halla, Rian D. Dewhurst, Krzysztof Radacki, Andreas Stasch, Cameron Jones, Holger Braunschweig, Platinum Complexes Containing Pyramidalized Germanium and Tin Dihalide Ligands Bound via σ,σ M=E Multiple Bonds, Chem. Eur. J. 2014, 20, 16888-16898. Article

  5. J. Oscar C. Jimenez-Halla, Eduard Matito, Miquel Solà, Holger Braunschweig, Christian Hörl, Ivo Krummenacher, Johannes Wahler, A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds, Dalton Trans. 2015, 44, 6740-6747. Article

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