Agustí Lledó

Molecular recognition and bioinspired catalysis with artificial receptors

Contact info:
Dr. Agustí Lledó
Tel. (+34) 610 865 823


Selected publications

David Lozano, Rubén Álvarez-Yebra, Ricard López-Coll, Agustí Lledó
A flexible self-folding receptor for coronene
Chem. Sci., 2019, 10, 10351-10355
DOI: 10.1039/C9SC03158H

Diego Vidal, Miquel Costas, and Agustí Lledó
A Deep Cavitand Receptor Functionalized with Fe(II) and Mn(II) Aminopyridine Complexes for Bioinspired Oxidation Catalysis
ACS Catal., 2018, 8, 3667–3672
DOI: 10.1021/acscatal.7b04426

Agustí Lledó
Complementary Binding in Urea-Based Self-Folding Cavitands
Org. Lett. 2015, 17, 15, 3770-3773
DOI: 10.1021/acs.orglett.5b01747

Albert Artigas, Jordi Vila, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles
Org. Lett., 2019, 21, 6608-6613
DOI: 10.1021/acs.orglett.9b02032

Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, Miquel Solà
Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: an Experimental and Theoretical Study
Chem. Eur. J., 2018, 24, 10653-10661
DOI: 10.1002/chem.201802298

+ Publications

Dr. Agustí Lledó

Agustí Lledó (1980, Barcelona) obtained is PhD in Chemistry from the University of Barcelona (UB) in 2006 under the direction of Prof. Antoni Riera. In 2007 he moved to The Scripps Research Institute (TSRI) to pursue post-doctoral studies with Prof. Julius Rebek Jr. In 2010 he returned to his home town and joined the Institute for Research in Biomedicine, Barcelona (IRB Barcelona) as a “Juan de la Cierva” research fellow. In 2014 he moved to University of Girona as a “Ramon y Cajal” (RyC) researcher. His research interests include organic supramolecular chemistry, catalysis an organometallic chemistry. Dr. Lledó leads two ongoing projects at IQCC, one in the area of biomimetic supramolecular catalysis (financed through the RyC program), and another devoted to the bottom up synthesis of carbon nanostructures (financed through “Explora Ciencia” project CTQ2014-61629-EXP). Dr. Lledó also forms part of the DiMoCat group and actively participates of various research projects in the area of transition metal catalyzed reactions.

Research overview

Our research program focuses on the development of new synthetic receptors, the study of their molecular recognition features, and their applications. The main drive of our research is the quest for synthetic systems that could replicate the exceptional catalytic abilities of enzymes, focusing on bioinspired cyclization and oxidation reactions.


Cavitands are synthetic molecules with a permanent concave shape that can accommodate smaller molecules or ions inside. The encapsulation of a molecule in the confined space of cavitands has dramatic consequences for the reactivity of the bound species, and these effects can be harnessed to develop enzyme-like reactivity and catalysis. A prerequisite for this is the functionalization of the inner space with reactive groups that are in close contact with the bound substrate, very much like catalytic residues in the active site of an enzyme.
Our lab has developed a variety of functional receptors based on the amide-stabilized cavitand scaffold. We have developed urea and thiourea functionalized receptors towards the development of bioinspired carbocationic cylization reactions. Additionally, we have proven the versatility of this system by attaching it to highly reactive iron and manganese complexes used in C–H oxidation reactions. This system provides a robust and promising platform for bioinspired site-selective oxidation reactions.




A limitation of conventional cavitands is their narrow binding space. In addition, these receptors have a strong preference for rigid pseudo-cylindrical conformation, which poses a limitation to accessing adaptable confined spaces. A distinct feature of proteinogenic receptors is their conformational flexibility, which allows them to adapt to guests of different sizes and shapes through induced fit or conformational selection phenomena. This is an essential trait for some biological functions (e.g. enzymatic catalysis) that is very difficult to introduce by design in artificial systems.
Within this conceptual framework, a second research direction in our lab aims at developing new synthetic platforms that would be more amenable to generalizing enzyme-like catalysis. Our efforts focus on hydrogen bond stabilized calix[5]arene derived cavitands. We have developed a receptor that is structured, yet flexible enough to adapt to an incoming guest of complementary size, such as coronene, a large polycyclic aromatic hydrocarbon. Current efforts are directed towards using these expanded and flexible confined spaces to promote new bioinspired reactivity.


Principal Investigator

Agustí Lledó

Prof. Agregat

Staff and Postdocs

Nikita Chaudhary

Postdoc (MSCA)

- A. Lledó

PhD and MACMoM students

Ricard López

PhD student (FI)

- A. Lledó

Ruben Álbarez Yebra

PhD Student

- A. Lledó


MCIU Proyectos I+D

Project: Flexible confined spaces for bioinspired chemistry
Researcher: Dr. Agustí Lledó
Reference: PID2020-113181GB-I00
Funding: 102.850 €
Period: 01/09/2021 – 31/08/2024


Project: Ajuts per a la requalificació del professorat universitari funcionari o contractat
Researcher: Dr. Agustí Lledó
Reference: REQ2021_B_05
Funding: 67.670 €
Period: 29/12/2023 – 28/12/2024


Orion BerrymanUniversity of Montana (United States), collaboration with Agustí Lledó.

Summer scholarships for UdG students (beques d’estiu 2023)

The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona

30 years IQC(C) celebration

Last 20th April took place the 30 years IQC(C) celebration. This wonderful moment

Cover Organic Letters on Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand

The Organic Letters Journal features on its front cover the recently published research

IQCC Science Slam, April 25, 13.30h

Since 2015 the IQCC is organizing a Science Slam. On Tuesday April 25th