Research Groups

RESEARCH UNIT: Advanced Structural and Functional Characterization

Crystallography & X-Ray Diffraction

The group has contributed in the areas of intermolecular interactions (halogen bond in cocrystals, hydrogen bond in charged Watson-Crick pairs), structure of new organic, ceramic and coordination compounds and photocatalysis, as well as in new methods in through-the-substrate microdiffraction and in solution of complex minerals from PXRD.

The Crystallography group deals on the study of structural crystallography and the corresponding structure-property relationships. Our expertise on crystallography methods allows the determination of difficult surface reconstructions, the location of the absorbed molecules on substrates by grazing x-ray diffraction methods with synchrotron radiation, the physical, chemical, and structural analysis through structural determination and characterization of low dimensional systems. We own a wide network of collaborations based on our experience on Mössbauer spectroscopy and single crystal X-ray diffraction. We also investigate the fundamentals of hydrogen bonding and we create new useful materials through the preparation and characterization of functional aerogels, catalysts, cocrystals and nanocomposites. Through several industrial contracts, the group collaborate with and assess pharmaceutical companies.



  • Prof. Elies Molins - Research Professor
  • Prof. Carles Miravitlles - Research Professor
  • Prof. Jordi Rius - Research Professor
  • Dr. Xabier Mikel Turrillas - ALBA Scientist
  • Dr. Ignasi Mata - Postdoctoral Researcher
  • Dr. Mónica Benito - Postdoctoral Researcher
  • Dr. Raúl Espinal - Postdoctoral Researcher
  • Joana Martínez - Staff Support

A: Experimental setup for tts-microdiffraction on thin sections on glass-substrates. Diffraction pattern on selected points are collected by rotating around the ϕ axis. B: Electric field lines in the adenine-uracil complex. Dark and light shadings are the uracil and adenine cations, respectively


Some research achievements during 2019 concentrated on the consolidation of the through-the-substrate (tts) microdiffraction technique developed by our group in collaboration with the MSPD beamline of the ALBA Synchrotron. This consolidation has been carried out 1) by completing the corresponding data acquisition and processing procedures (implemented in the d2Dplot software); 2) by applying the tts-microdiffraction technique to various relevant cultural heritage and mineralogical studies. Among them, the confirmation that aerinite, the characteristic blue pigment of Pyrenean Romanesque mural paintings, can display other colours. Although structurally solved by X-ray powder diffraction in 2004, this question still remained open. Application of tts-microdiffraction to a polished thin-section from Tartareu (Lleida) confirmed that an Fe-Mn-rich zone observed in this thin-section effectively corresponds to brown aerinite with Fe and Mn partially replacing Al and Ca. This unprecedented result also indicates the tolerance of the aerinite structure type to compositional variability.

The analysis of crystal structures of metal coordination compounds by single crystal X-ray diffraction and quantum chemistry calculations continue providing insights on how these compounds bind through intermolecular interactions. As an example, we have shown how to control the coordination of Fe-atoms and how this can be used to increase the CO2 affinity of these compounds. In these studies, a deep understanding of intermolecular interactions is needed. In our ongoing research on the properties of these interactions, we have shown by quantum chemistry calculations how hydrogen bonding can overcome ionic repulsion giving to protonated nucleic acid dimers in Watson-Crick disposition an unexpected intrinsic stability.

As part of our research on the synthesis and characterization of titanium dioxide aerogels doped with metals of applications in photocatalysis, we have obtained new catalysts that show potential in the degradation of water pollutants.


d2Dplot: 2D X-ray diffraction data processing and analysis for tts-_XRD
Oriol Vallcorba, Jordi Rius
J. Appl. Cryst. 52, 2019

Breaking Preconceptions: Thin Section Petrography For Ceramic Glaze Microstructures
Roberta Di Febo, Lluís Casas, Jordi Rius, Riccardo Tagliapietra and Joan Carles Melgarejo
Minerals 9 (2), 113, 2019

First identification and compositional study of brown aerinite directly on polished thin-sections by synchrotron through-the-substrate microdiffraction
Anna Crespi, Oriol Vallcorba, Igors šics and Jordi Rius
Eur. J. Mineral. 31, 999-1005, 2019

Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations
Behnaz Ramezanpour, Masoud Mirzaei, Vida Jodaian, Mahdi Niknam Shahrak, Antonio Frontera and Elies Molins
Inorganica Chimica Acta 484, 264–275, 2019

Energetic, Topological and Electric Field Analyses of Cation-Cation Nucleic Acid Interactions in Watson-Crick Disposition
Ibon Alkorta, Ignasi Mata, Elies Molins, and Enrique Espinosa
Chem Phys Chem 20, 148–158, 2019

Synthesis, Xray characterization and density functional theory studies of N6benzylN6methyladenine–M(II)complexes (M = Zn, Cd): The prominent role of ππ, C–H···π and anion–π interactions
Roser Pons, Cristina Ibáñez, Ana B. Buades, Antonio Franconetti, Angel García-Raso, Juan J. Fiol, Angel Terrón, Elies Molins and Antonio Frontera
Appl Organometal Chem. 33, e4906, 2019

Silver and manganese co-doped titanium oxide aerogel for effective diclofenac degradation under UV-A light irradiation
Imen Tbessi, Mónica Benito, Jordi Llorca, Elies Molins, Sami Sayadi, Wahiba Najjar
Journal of Alloys and Compounds 779, 314-325, 2019

Effect of Ce and Mn co-doping on photocatalytic performance of sol-gel TiO2
Imen Tbessi, Mónica Benito, Elies Molins, Jordi LIorca, Azza Touati, Sami Sayadi, Wahiba Najjara
Solid State Sciences 88, 20–28, 2019

Novel and Convenient Synthesis of 2,7-Dialkyl-1,8-dihydro- as -indacenes
Faundez, R; Castillo, F; Preite, M; Schott, E; Zarate, X; Manriquez, JM; Molins, E; Morales-Verdejo, C; Chavez, I
Synthesis-Stuttgart, 51, 2, 441-449, 2019

A Straightforward Synthesis of Functionalized cis-Perhydroisoquinolin-1-ones
Arioli, F; Perez, M; Are, C; Molins, E; Bosch, J; Amat, M
Molecules, 24, 3, 2019

Adenine as a Halogen Bond Acceptor: A Combined Experimental and DFT Study
Rosello, Y; Benito, M; Molins, E; Barcelo-Oliver, M; Frontera, A
Crystals, 9, 4, 2019

Topochemical Nitridation of Sr2FeMoO6.
R. Ceravola, C.Frontera, J.Oró, A.P. Black, C.Ritter, I.Mata, E.Molins, J.Fontcuberta, A.Fuertes.
Chemical Communications, 55, 3105-3108, 2019

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