Amparo Caubet

Bio: Amparo Caubet is an academic researcher from University of Barcelona. The author has contributed to research in topics: Ligand & Palladium. The author has an hindex of 20, co-authored 50 publications receiving 910 citations. Previous affiliations of Amparo Caubet include Autonomous University of Barcelona.

Palladium(II) and Platinum(II) Polyamine Complexes: X‐Ray Crystal Structures of (SP‐4‐2)‐Chloro{N‐[(3‐amino‐κN)propyl]propane‐1,3‐diamine‐κN,κN′}palladium(1+) Tetrachloropalladate (2–) (2 : 1) and (R,S)‐Tetrachloro[μ‐(spermine)]dipalladium(II) (={μ‐{N,N′‐Bis[(3‐amino‐κN)propyl]butane‐1,4‐diamine‐κN:κN′}}tetrachlorodipalladium)

Abstract: The reactivity of the polyamines L, ie, N-(3-aminopropyl)propane-1,3-diamine (1), spermidine (=N-(3-aminopropyl)butane-1,4-diamine; 2), and spermine (=N,N′-bis(3-aminopropyl)butane-1,4-diamine; 3) vs palladium(II) and platinum(II) salts is studied These reactions allowed us to prepare and characterize a wide variety of PdII and PtII complexes containing the polyamines Compounds of the general formula [MCl(L)]2[MCl4] (L=1; 1a: M=Pd; 1b: M=Pt) or [MCl(L)]Cl (L=1; 1′a: M=Pd; 1′b: M=Pt) were isolated after treatment of K2[MCl4] or cis-[MCl2(dmso)2] respectively, with 1 The reaction of K2[MCl4] with 2 led to [MCl(L)]2[MCl4] (L=2; 2a: M=Pd; 2b: M=Pt), while that with 3 gave the neutral dinuclear compounds [M2Cl4(L)] (L=3; 3a: M=Pd; 3b: M=Pt) A comparative study of the results obtained in these reactions allowed us to evaluate the influence of i) the number of N-atoms in the polyamine, ii) their basicity, and iii) the palladium or platinum salt, upon the nature of the final product Compounds 1a and (R,S)-3a were characterized by their X-ray crystal-structure analysis Both exhibited the monoclinic crystal system, 1a the space group P21/c, and 3a the space group P21/n

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Phosphorescent Dyes for Organic Light‐Emitting Diodes

Abstract: This article presents general concepts that have guided important developments in our recent research progress regarding room-temperature phosphorescent dyes and their potential applications. We first elaborate the theoretical background for emissive metal complexes and the strategic design of the chelating C-linked 2-pyridylazolate ligands, followed by their feasibility in functionalization and modification in an aim to fine-tune the chemical and photophysical properties. Subsequently, incorporation of 2-pyridylazolate chromophores is illustrated in the synthesis of the highly emissive, charge-neutral Os, Ru, Ir, and Pt complexes. Insights into their photophysical properties are gained from spectroscopy, relaxation dynamics, and theoretical approaches, from which the lowest-lying excited states, competitive radiative decay, and radiationless processes are then analyzed in detail. In view of applications, their potentials for OLEDs have been evaluated. The results, in combination with the fundamental basis, give a conceptual design contributed to the future advances in the field of OLEDs.

Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies

Abstract: Simulations Complement Experimental Studies Jessica Nasica-Labouze,† Phuong H. Nguyen,† Fabio Sterpone,† Olivia Berthoumieu,‡ Nicolae-Viorel Buchete, Sebastien Cote, Alfonso De Simone, Andrew J. Doig, Peter Faller,‡ Angel Garcia, Alessandro Laio, Mai Suan Li, Simone Melchionna, Normand Mousseau, Yuguang Mu, Anant Paravastu, Samuela Pasquali,† David J. Rosenman, Birgit Strodel, Bogdan Tarus,† John H. Viles, Tong Zhang,†,▲ Chunyu Wang, and Philippe Derreumaux*,†,□ †Laboratoire de Biochimie Theorique, Institut de Biologie Physico-Chimique (IBPC), UPR9080 CNRS, Universite Paris Diderot, Sorbonne Paris Cite, 13 rue Pierre et Marie Curie, 75005 Paris, France ‡LCC (Laboratoire de Chimie de Coordination), CNRS, Universite de Toulouse, Universite Paul Sabatier (UPS), Institut National Polytechnique de Toulouse (INPT), 205 route de Narbonne, BP 44099, Toulouse F-31077 Cedex 4, France School of Physics & Complex and Adaptive Systems Laboratory, University College Dublin, Belfield, Dublin 4, Ireland Deṕartement de Physique and Groupe de recherche sur les proteines membranaires (GEPROM), Universite de Montreal, C.P. 6128, succursale Centre-ville, Montreal, Quebec H3C 3T5, Canada Department of Life Sciences, Imperial College London, London SW7 2AZ, United Kingdom Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester M1 7DN, United Kingdom Department of Physics, Applied Physics, & Astronomy, and Department of Biology, Rensselaer Polytechnic Institute, Troy, New York 12180, United States The International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland Institute for Computational Science and Technology, SBI Building, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam Instituto Processi Chimico-Fisici, CNR-IPCF, Consiglio Nazionale delle Ricerche, 00185 Roma, Italy School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, 637551 Singapore Department of Chemical and Biomedical Engineering, Florida A&M University-Florida State University (FAMU-FSU) College of Engineering, 2525 Pottsdamer Street, Tallahassee, Florida 32310, United States National High Magnetic Field Laboratory, 1800 East Paul Dirac Drive, Tallahassee, Florida 32310, United States Institute of Complex Systems: Structural Biochemistry (ICS-6), Forschungszentrum Julich GmbH, 52425 Julich, Germany School of Biological and Chemical Sciences, Queen Mary University of London, London E1 4NS, United Kingdom Institut Universitaire de France, 75005 Paris, France