Lledó, Agustí

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

Rubén Álvarez-Yebra, Ricard López-Coll, Pere Galán-Masferrer, Agustí Lledó
Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand
Org. Lett., 2023, [], ASAP-
DOI: 10.1021/acs.orglett.3c00463

Rubén Álvarez-Yebra, Alba Sors-Vendrell, Agustí Lledó
Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes
Chem. Commun., 2023, [], ASAP-
DOI: 10.1039/D3CC03780K

Rubén Álvarez-Yebra, Ricard López-Coll, Núria Clos-Garrido, David Lozano, Agustí Lledó
Calix[5]arene Self-Folding Cavitands: a New Family of Bio-Inspired Receptors with Enhanced Induced Fit Behavior
Israel Journal of Chemistry, 2023, [], ASAP-
DOI: 10.1002/ijch.202300077

Diego Vidal, Miquel Costas, 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: 10.1073/pnas.1507910112

+ 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

Hugo Marchi


- A. Lledó

PhD and MACMoM students

Ricard López

PhD student (FI)

- 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

MICIU Proyectos I+D

Project: Tecnologias de química supramolecular para materiales fotovoltaicos de nueva generación basados en carbono
Researcher: Dr. Xavi Ribas and Dr. Agustí Lledó
Reference: TED2021-130573B-100
Funding: 322.000 €
Period: 01/12/2022 – 30/11/2024


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

Girona Seminar 2024

During this week (May 28-31) there is the main event of the year: #GirSem24 at

Hugo Marchi Luciano, new postdoc at IQCC

Dr. Hugo Marchi Luciano has recently become a new member of the Institute

PhD defense Rubén Álvarez Yebra

Next Tuesday will be the defense of the doctoral thesis of Rubén Álvarez Yebra,

30 years IQC(C) celebration

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