Aravena Ponce, Daniel Alejandro

Email: 
daniel.aravena.p@usach.cl
Teléfono: 
227 181 179

Molecular complexes and extended solids based on transition metals and lanthanides offer a remarkably broad toolkit for the design of new functional materials. Inorganic compounds display several properties (optical, magnetic, mechanical, chemical), which can be exploited for attaining stimuli-responsive systems by chemical modification. Nowadays, electronic structure methods are a valuable tool to identify the link between electronic structure and target properties, providing useful information to design new compounds with improved functionalities.

The main focus of my research is the calculation of spectroscopic and magnetic properties of diverse inorganic systems, such as Single Molecule Magnets, guest responsive Metal-Organic Frameworks, molecular devices, photomagnetic and spin-crossover compounds. Systems are studied by means of Density Functional Theory (DFT) and ab initio multireference calculations (CASSCF/NEVPT2), while properties are obtained directly from electronic structure calculations or through model Hamiltonian approaches (Spin-Hamiltonian or ab initio Ligand Field theory).

Línea(s) de investigación: 
Computational Inorganic Chemistry, Molecular Spintronics, Molecular Magnetism.
Jerarquía: 
Asociado
Grados académicos /educación: 
Investigador Posdoctoral Max-Planck Institute for Chemical Energy Conversion (Prof. Neese group) (2014),
Doctor en Química, Universitat de Barcelona (2013),
Máster en Química, Universitat de Barcelona (2011),
Químico, Universidad de Chile (2009)
Publicaciones: 

24. - Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides; Aravena D, Neese F, Pantazis D; J. Chem. Theory Comput. In press (2016) DOI: 10.1021/acs.jctc.5b01048

23 - Large Conductance Switching in a Single-Molecule Device through Room Temperature Spin-dependent Transport; Aragones A, Aravena D, Cerda J, Acis-Castillo Z, Li H, Real JA, Sanz F, Hihath J, Ruiz E, Díez-Pérez I; Nano Lett., In press (2016) DOI: 10.1021/acs.nanolett.5b03571

22 - Neodymium 1D systems: targeting new sources for field-induced slow magnetization relaxation; Jassal AK, Aliaga-Alcalde N, Corbella M, Aravena D, Ruiz E, Hundal G; Dalton Trans., 44, 15774-15778 (2015)

21 - Increasing the effective energy barrier promoted by the change of counteranion in a Zn-Dy-Zn SMM: Slow relaxation via the second excited state; Colacio E, Oyarzabal I, Ruiz J, Ruiz E, Aravena D, Seco JM; Chem. Commun., 51, 12353-12356 (2015)

20 - First Evidence of a Light-Induced Spin Transition in Molybdenum(IV); Marvaud V, Bridonneau N, Long J, Cantin J-L, von Bardeleben H-J, Pillet S, Bendeif E-E, Aravena D, Ruiz E; Chem. Commun., 51, 8229-8232 (2015)

19 - First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets; Atanasov M, Aravena D, Suturina E, Bill E, Maganas D, Neese F; Coord. Chem. Rev., 289, 177-214 (2015)

18 - Large Magnetic Anisotropy in Mononuclear Metal Complexes; Gómez-Coca S, Aravena D, Morales R, Ruiz E; Coord. Chem. Rev., 289, 379-392 (2015)

17 - Rational electrostatic design of easy-axis magnetic anisotropy in a ZnII-DyIII-ZnII single-molecule magnet with a high energy barrier; Oyarzabal I, Ruiz J, Seco JM, Evangelisti M, Camón A, Ruiz E, Aravena D, Colacio E; Chem. Eur. J., 2014, 20 (44), pp 14262–14269

16 - Effect of metal complexation on the conductance of single molecular wires measured at room temperature; Ponce J, Arroyo CR, Tatay S, Frisenda R, Gaviña P, Aravena D, Ruiz E, van der Zant HSJ, Coronado E; J. Am. Chem. Soc., 2014, 136 (23), pp 8314–8322

15 - Guest Modulation of Spin Crossover Transition Temperature in a Porous FeII Metal-Organic Framework: Experimental and Periodic DFT Studies; Aravena D, Arcís-Castillo Z, M. Muñoz MC, Gaspar AB, Yoneda K, Ohtani R, Mishima A, Kitagawa S, Ohba M, Real JA, Ruiz E; Chem. Eur. J., 2014, 20 (40), pp 12864–12873

14 - Two C3 symmetric Dy3III Complexes with Triple Di-μ-Methoxo-μ-Phenoxo Bridges, Magnetic Ground State and SMM Behaviour; Hänninen MM, Mota AJ, Aravena D, Ruiz E, Sillanpää R, Camón A, Evangelisti M, Colacio E; Chem. Eur. J., 2014, 20 (27), pp 8410–8420

13 - Spin-Crossover Behavior in Two New Supramolecular Isomers; Yan, Z, Ni ZP, Guo FS, Li JY, Chen YC, Liu JL, Lin WQ, Aravena D, Ruiz E, Tong ML; Inorg. Chem., 2014, 53 (1), pp 201–208

12 - CuII-GdIII Cryogenic Magnetic Refrigerants and Cu8Dy9 Single-Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study; Liu JL, Lin WQ, Chen YC, Gómez-Coca S, Aravena D, Ruiz E, Leng JD, Tong ML; Chem. Eur. J., 2013, 19 (51), pp 17567-17577

11 - Reversible Chemisorption of Sulfur Dioxide in a Spin Crossover Porous Coordination Polymer; Arcís-Castillo Z, Muñoz-Lara FJ, Muñoz MC, Aravena D, Gaspar AB, Sánchez-Royo JF, Ruiz E, Ohba M, Matsuda R, Kitagawa S, Real, JA; Inorg. Chem., 2013, 52 (21), pp 12777-12783

10 - Shedding Light on the Single-Molecule Magnet Behavior of Mononuclear DyIII Complexes; Aravena D, Ruiz E; Inorg. Chem., 2013, 52 (21), pp 12777-12783

09 - Spins on a curved surface: an Fe-14(III) ferracalixarene; Ako AM, Lan Y, Mereacre V, Ruiz E, Aravena D, Anson CE, Powell, AK; Dalton Trans., 2013, 42 (26), pp 9606-9612

08 - Unprecedented ferromagnetic dipolar interaction in a dinuclear holmium(III) complex: a combined experimental and theoretical study; Leng JD, Liu JL, Lin WQ, Gómez-Coca S, Aravena D, Ruiz E, Tong ML; Chem. Commun., 2013, 49 (81), pp 9341-9343

07 - Two 3d-4f nanomagnets formed via a two-step in situ reaction of picolinaldehyde; Liu JL, Chen YC, Li QW, Gómez-Coca S, Aravena D, Ruiz E, Lin WQ, Leng JD, Tong ML; Chem. Commun., 2013, 49 (58), pp 6549-6551

06 - Enhanced bistability by guest inclusion in Fe(II) spin crossover porous coordination polymers; Muñoz-Lara FJ, Gaspar AB, Aravena D, Ruiz E, Muñoz MC, Ohba M, Ohtani R, Kitagawa S, Real JA; Chem. Commun., 2012, 48 (39), pp 4686-4688

05 - Hexanuclear Copper(II) Cages Built on a Central {mu(3)-O···H···mu(3)-O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies; Speed S, Vicente R, Aravena D, Ruiz E, Roubeau O, Teat SJ, El Fallah MS; Inorg. Chem., 2012, 51 (12), pp 6842-6850

04 - Theoretical Study of Exchange Coupling in 3d-Gd Complexes: Large Magnetocaloric Effect Systems; Cremades E, Gómez-Coca S, Aravena D, Alvarez S, Ruiz E; J. Am. Chem. Soc., 2012, 134 (25), pp 10532-10542

03 - Coherent Transport through Spin-Crossover Single Molecules; Aravena D, Ruiz E; J. Am. Chem. Soc., 2012, 134 (2), pp 777-779

02 - The Dilemma of CrIII-NiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism; Aravena D, Ruiz E; Chem. Eur. J., 2011, 17 (32), pp 8841-8849

01 - Structural and electronic effects on the exchange interactions in dinuclear bis(phenoxo)-bridged copper(II) complexes; Venegas-Yazigi D, Aravena D, Spodine E, Ruiz E, Alvarez S; Coord. Chem. Rev., 2010, 254 (17-18), pp 2086-2095