Research

Our research group is focused on the application of computational chemistry methods to understand molecular catalysis and supramolecular reactivity. We combine theoretical methods to explore homogeneous catalysis and supramolecular reactivity, working in close contact to experimentalists.

• Homogeneous (Molecular) Catalysis
• Supramolecular Reactivity

Homogeneous (Molecular) Catalysis

We are interested in elucidating reaction mechanisms and the origins of regio- and stereo-selectivities of catalytic reactions, mainly (but not only) based on metal complexes. Elucidating their mechanisms helps to explain how they work and to predict their behavior. Modern computational techniques based on quantum chemical methods, scaling up to sampling methods have proven to be sufficiently accurate to achieve these purposes.

Selected publications:

• Jorge Escorihuela, Agustí Lledós, Gregori Ujaque
  “Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View”
  Chemical Reviews , published asap (2023)
  https://doi.org/10.1021/acs.chemrev.2c00482

• Gantulga Norjmaa, Gregori Ujaque and Agustí Lledós
  “Beyond Continuum Solvent Models in Computational Homogeneous Catalysis”
  Topics in Catalysis, 65, 118–140 (2022)
  https://doi.org/10.1007/s11244-021-01520-2

• Giuseppe Sciortino, Sara Muñoz-López, Agustí Lledós, Gregori Ujaque “Comparative Mechanistic Study on [Au(NHC)]⁺ Catalyzed Hydration of Alkynes, Alkenes and Allenes”
  Organometallics, 39, 3469−3479(2020).
  https://doi.org/10.1021/acs.organomet.0c00292

• Albert Cabré, Sergi Rafael, Giuseppe Sciortino, Gregori Ujaque, Xavier Verdaguer, Agustí Lledós and Antoni Riera “Catalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols”
  Angewandte Chemie, Int. Ed. 49, 3181-3186 (2020).
  https://doi.org/10.1002/anie.201915772

• Almudena Couce-Rios, Agustí Lledós, Israel Fernández, Gregori Ujaque “Origin of the anti-Markovnikov hydroamination of alkenes catalyzed by L-Au(I) complexes: coordination mode determines regioselectivity”
  ACS Catalysis, 9, 848-858 (2019).
  https://doi.org/10.1021/ja4031616

Supramolecular Reactivity

Supramolecular chemistry has evolved into an interdisciplinary field across different areas. Host–guest interactions are at the heart of this fascinating field since they are responsible for the binding of substrates (guests) to molecular receptors (hosts).  The use of computational techniques is essential to acquire a meaningful understanding at a molecular level of the encapsulation process as well as the catalytic reactions.

• Gantulga Norjmaa, Fahmi Himo, Jean‐Didier Maréchal and Gregori Ujaque “Catalysis by [Ga₄L₆]^12- Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key”
  Chemistry A European Journal, 27, e202201792 (1 of 9) (2022)
  https://doi.org/10.1002/chem.202201792

• Gantulga Norjmaa, Pietro Vidossich, Jean‐Didier Maréchal and Gregori Ujaque “Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12– Supramolecular Organometallic Cage”
  Journal of Chemical Information and Modelling, 61, 4370-4381 (2021).
  https://doi.org/10.1021/acs.jcim.1c00348

• Gantulga Norjmaa, Jean Didier Maréchal, Gregori Ujaque “Reaction Rate Inside the Cavity of [Ga₄L₆]^12- Supramolecular Metallocage is Regulated by the Encapsulated Solvent”
  Chemistry A European Journal, 26, 69-88-6992(2020).
  https://doi.org/10.1002/chem.201905608

• Gantulga Norjmaa, Jean-Didier Maréchal and Gregori Ujaque “Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga₄L₆]^12– Metallocage”
  Journal of the American Chemical Society, 141, 13114-13123(2019).
  https://doi.org/10.1021/jacs.9b04909