Enrique ESPINOSA

Enrique ESPINOSA





telephone+33 (0)3 72 74 56 69


fax+33 (0)3 72 74 52 18


courrielenrique.espinosa@univ-lorraine.fr




publication_icn Publications:


Leduc T., Aubert E., Espinosa E., Jelsch C., Iordache C., Guillot B.
Polarization of Electron Density Databases of Transferable Multipolar Atoms
The Journal of Physical Chemistry A 123 (2019) 7156-7170 DOI link

Genoni A., Bučinský L., Claiser N., Contreras-García J., Dittrich B., Dominiak P., Espinosa E., Gatti C., Giannozzi P., Gillet J.-M., Jayatilaka D., Macchi P., Madsen A., Massa L., Matta C., Merz K.,
Quantum Crystallography: Current Developments and Future Perspectives
Chemistry - A European Journal 24 (2018) 10881-10905 DOI link

Frédérique Brégier, Oldřích Hudeček, Fanny Chaux, Marie-José Penouilh, Jean-Claude Chambron, Pavel Lhoták, Emmanuel Aubert, and Enrique Espinosa
Generation of Cryptophanes in Water by Disulfide Bridge Formation
European Journal of Organic Chemistry (2017) 3795-3811

Aubert E., Espinosa E., Nicolas I., Jeannin O. and Fourmigué M.
Toward a reverse hierarchy of halogen bonding between bromine and iodine
Faraday Discussions 203 (2017) 389 DOI link

Schaly A., Rousselin Y., Chambron J.-C., Aubert E., Espinosa E.
The Stereoselective Self-Assembly of Chiral Metallo-Organic Cryptophanes
European Journal of Inorganic Chemistry 2016 (2016) 832-843 DOI link

Ben Nasr M., Aubert E., Espinosa E.
A comparative study of two polymorphs of bis(1-hydroxy-2-methylpropan-2-aminium) carbonate
Acta Crystallographica Section C Structural Chemistry 72 (2016) 225-229 DOI link

Lamberts K., Handels P., Englert U., Aubert E., Espinosa E.
Stabilization of polyiodide chains via anion...anion interactions: experiment and theory
CrystEngComm 18 (2016) 3832-3841 DOI link

Alkorta I., Mata I., Molins E., Espinosa E.
Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?
Chemistry: a european journal (2016) DOI link

Brégier F., Aubert E., Espinosa E., Chambron J.-C.
An Optically-Pure Hemicryptophane as NMR and ECD Responsive Probe for Chloroform
ChemistrySelect 1 (2016) 2389-2395 DOI link

Ben Nasr M., Aubert E., Espinosa E., Lefebvre F., Ben Nasr C.
Synthesis and physico-chemical studies of a novel organo-metallic compound CdCl2(C6H4FNH2)2
Journal of Molecular Structure 1082 (2015) 162-169 DOI link

Makhotkina O., Lieffrig J., Jeannin O., Fourmigué M., Aubert E., Espinosa E.
Cocrystal or Salt: Solid State-Controlled Iodine Shift in Crystalline Halogen-Bonded Systems
Crystal Growth & Design 15 (2015) 3464-3473 DOI link

Lecomte C., Espinosa E., Matta C.
On atom–atom `short contact' bonding interactions in crystals
IUCrJ 2 (2015) 161-163 DOI link

Mata I., Molins E., Alkorta I., Espinosa E.
The Paradox of Hydrogen-Bonded Anion–Anion Aggregates in Oxoanions: A Fundamental Electrostatic Problem Explained in Terms of Electrophilic···Nucleophilic Interactions
The Journal of Physical Chemistry A 119 (2015) 183-194 DOI link

Ben Nasr M., Aubert E., Ferretti V., Espinosa E., Silva P., Pereira L., Silva M.
Supramolecular structure, IR spectroscopic and magnetic studies of a novel copper (II) complex ([Cu(phen)]2(H2PO4)2HPO4)2(H3PO4)4
Journal of Structural Chemistry 56 (2015) 1555-1562 DOI link

Shin K.-S., Jeannin O., Brezgunova M., Dahaoui S., Aubert E., Espinosa E., Auban-Senzier P., Świetlik R., Frąckowiak A., Fourmigué M.
Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical I⋯O halogen bond interactions
Dalton Transactions 43 (2014) 5280-5291 DOI link

Aubert E., Thuaud F., Ribeiro N., Désaubry L., Espinosa E.
N-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-1-yl]formamide monohydrate
Acta Crystallographica, Section E: Structure Reports online 69 (2013) o52-o53 DOI link

Brezgunova M., Lieffrig J., Aubert E., Dahaoui S., Fertey P., Lebègue S., Ángyán J., Fourmigué M., Espinosa E.
Chalcogen bonding: experimental and theorectical determinations from electron density analysis. Geometrical preferences driven by electrophilic-nucleophilic interactions
Crystal Growth & Design 13 (2013) 3283-3289 DOI link

Lieffrig J., Jeannin O., Frąckowiak A., Olejniczak I., Świetlik R., Dahaoui S., Aubert E., Espinosa E., Auban-Senzier P., Fourmigué M.
Charge-Assisted Halogen Bonding: Donor-Acceptor Complexes with Variable Ionicity
Chemistry: a european journal 19 (2013) 14804-14813 DOI link

Mata I., Alkorta I., Molins E., Espinosa E.
Tracing environment effects that influence the stability of anion–anion complexes: The case of phosphate–phosphate interactions
Chemical Physics Letters 555 (2013) 106-109 DOI link

Sansévérino J., Aubert E., Espinosa E., Chambron J.-C.
Generation of Stereocenters Around a C3-Symmetric Cyclotriveratrylene Crown
European Journal of Organic Chemistry (2012) 2225-2230 DOI link

Brezgunova M., Aubert E., Dahaoui S., Fertey P., Lebègue S., Jelsch C., Ángyán J., Espinosa E.
"Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds" Crystal Growth and Design
12 (2012) 5373-5386 DOI link

Mata I., Alkorta I., Molins E., Espinosa E.
Electrostatics at the Origin of the Stability of Phosphate-Phosphate Complexes Locked by Hydrogen Bonds
ChemPhysChem 13 (2012) 1421-1424 DOI link

Sanseverino J., Chambron J.-C., Aubert E., Espinosa E.
Sulfur-Incorporating Cyclotriveratrylene Analogues: The Synthesis of Cyclotrithioguaiacylene
Journal of Organic Chemistry 76 (2011) 1914-1917 DOI link

Aubert E., Lebègue S., Marsman M., Bui T., Jelsch C., Dahaoui S., Espinosa E., Ángyán J.
Periodic projector augmented wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model
Journal of Physical Chemistry A 115 (2011) 14484-14494 DOI link

Liebschner D., Jelsch C., Espinosa E., Lecomte C., Chabrière E., Guillot B.
Topological Analysis of Hydrogen Bonds and Weak Interactions in Protein Helices via Transferred Experimental Charge Density Parameters
Journal of Physical Chemistry A 115 (2011) 12895-12904 DOI link

Mata I., Molins E., Alkorta I., Espinosa E.
Tuning the Interaction Energy of Hydrogen Bonds: The Effect of the Substituent
The Journal of Physical Chemistry A 115 (2011) 12561-12571 DOI link

Mata I., Alkorta I., Espinosa E., Molins E.
Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields
Chemical Physics Letters 507 (2011) 185-189 DOI link

Anne Lélias-Vanderperre, Emmanuel Aubert, Jean-Claude Chambron, and Enrique Espinosa
Effect of Substituents on the Molecular Shapes of π-Basic Macrotricyclic Receptors
European Journal of Organic Chemistry (2010) 2701-2708 DOI link

Clément Bonnot, Emmanuel Aubert, Natalie Banerji, Jéreôme Lacour, Enrique Espinosa, Jean-Claude Chambron
Kinetic Control in the Chiral Recognition of Three-Bladed Propellers
Chemistry: a european journal 16 (2010) 5706-5711 DOI link

Canfora L., Pillet S., Espinosa E. and Ruisi G.
7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5- a]pyrimidine-6- carboxylic acid as the dimethylformamide and water monosolvates at 293 K
Acta Crystallographica, Section C: Crystal Structure Communications C66 (2010) o503-o507 DOI link

Mata, I., Alkorta, I., Molins, E., Espinosa, E.
Universal Features of the Electron Density Distribution in Hydrogen-Bonding Regions: A Comprehensive Study Involving H???X (X=H, C, N, O, F, S, Cl, ?) Interactions
Chemistry - A European Journal 16 (2010) 2442-2452 DOI link

L. Wang, J. C. Chambron and E. Espinosa
Versatility and dynamics of the copper(I) coordination sphere in sterically hindering tris(pyrazolyl)methane-incorporating macrobicycles.
New Journal of Chemistry 33 (2009) 327-336 DOI link

I. Mata, E. Molins, I. Alkorta and E. Espinosa
Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HF•••HF.
Journal of Chemical Physics 130 (2009) 044104 1-16 DOI link

T. T. T. Bui, S. Dahaoui, C. Lecomte, G. R. Desiraju, and E. Espinosa
The Nature of Halogen•••Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis.
Angewandte Chemie, International Edition in English 48 (2009) 3838-3841 DOI link

M. M. Gruza, J.-C. Chambron, E. Espinosa and E. Aubert
Synthesis and Stereochemical Properties of “Extended” Biphenols Bridged by ortho-, meta-, and para-Phenylene Spacers.
European Journal of Organic Chemistry (2009) 6318-6327 DOI link

F. Cuenot, M. Meyer, E. Espinosa, A. Bucaille, R. Burgat, R. Guilard and C. Marichal-Westrich
New insights into the complexation of Lead(II) by 1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane (DOTAM): Structural, thermodynamic, and kinetic studies.
European Journal of Inorganic Chemistry (2008) 267-283 DOI link

C. Bonnot, J. C. Chambron, E. Espinosa and R. Graff
Synthesis, solution dynamics and X-ray molecular structures of higher order macropolycycles.
Journal of Organic Chemistry 73 (2008) 868-881

C. Bonnot, J. C. Chambron, E. Espinosa, K. Bernauer, U. Scholten and R. Graff
The Proton Complex of a Diaza-macropentacycle: Structure, Slow Formation, and Chirality Induction by Ion Pairing with the Optically Active 1,1′-Binaphthyl-2,2′-diyl Phosphate Anion.
Journal of Organic Chemistry 73 (2008) 7871-7881 DOI link

Bonnot, C., Chambron, J., Espinosa, E., Graff, R.
The in, out Asymmetric Pseudo-Triple Helical Form of a D 3 h Diaza-Macropentacycle
The Journal of Organic Chemistry 73 (2008) 868-881 DOI link

C. P. Gross, F. Brisach, A. Meristoudi, E. Espinosa, R. Guilard and P. D. Harvey
Modulation of the singlet-singlet through-space energy transfer rates in cofacial bisporphyrin and porphyrin-corrole dyads.
Inorganic Chemistry 46 (2007) 125-135 DOI link

A. Lélias-Vanderperre, J.C. Chambron, E. Espinosa, P. Terrier and E. Leize-Wagner
Macrotricycles featuring a π-basic tetrahedral cavity: Preference for NH4+ detected by Electrospray Ionization Mass Spectrometry.
Organic Letters 9 (2007) 2961-2964 DOI link

I. Mata, E. Molins, I. Alkorta and E. Espinosa
Topological properties of the electrostatic potential in weak and moderate N•••H hydrogen bonds.
Journal of Physical Chemistry A 111 (2007) 6425-6423 DOI link

I. Mata, E. Molins and E. Espinosa
Zero flux surfaces of the electrostatic potential: The border of influence zones of nucleophilic and electrophilic sites in crystalline environment.
Journal of Physical Chemistry A 111 (2007) 9859-9870 DOI link

I. Mata, E. Espinosa, E. Molins, S. Veintemillas, W. Maniukiewicz, C. Lecomte, F. A. Cousson and W. G. Paulus
Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I
Acta Crystallographica, Section A: Foundations of Crystallography A62 (2006) 365-378 DOI link

Chaux, F., Denat, F., Espinosa, E., Guilard, R.
An easy route towards regioselectively difunctionalized cyclens and new cryptands
Chemical Communications (2006) 5054 DOI link

Gros, C., Barbe, J., Espinosa, E., Guilard, R.
Room-Temperature Autoconversion of Free-Base Corrole into Free-Base Porphyrin
Angewandte Chemie International Edition 45 (2006) 5642-5645 DOI link

García-Raso, A., Fiol, J., López-Zafra, A., Tasada, A., Mata, I., Espinosa, E., Molins, E.
Different ways of interaction between binary copper(II)-Schiff bases (Cu–N-salicylideneserinato) and pyrimidine derivatives
Polyhedron 25 (2006) 2295-2302 DOI link

Cuenot, F., Meyer, M., Espinosa, E., Guilard, R.
Synthesis, Characterization, and X-ray Crystal Structures of Cyclam Derivatives. 8. Thermodynamic and Kinetic Appraisal of Lead(II) Chelation by Octadentate Carbamoyl-Armed Macrocycles 1
Inorganic Chemistry 44 (2005) 7895-7910 DOI link

Boschetti, F., Denat, F., Espinosa, E., Tabard, A., Dory, Y., Guilard, R.
Regioselective N-Functionalization of Tetraazacycloalkanes
The Journal of Organic Chemistry 70 (2005) 7042-7053 DOI link

Espinosa, E., Alkorta, I., Mata, I., Molins, E.
Topological Analysis of the Electron Density Distribution in Perturbed Systems. I. Effect of Charge on the Bond Properties of Hydrogen Fluoride
The Journal of Physical Chemistry A 109 (2005) 6532-6539 DOI link

López, C., Costa, R., Illas, F., de Graaf, C., Turnbull, M., Landee, C., Espinosa, E., Mata, I., Molins, E.
Magneto-structural correlations in binuclear copper(ii) compounds bridged by a ferrocenecarboxylato(–1) and an hydroxo- or methoxo-ligands
Dalton Transactions (2005) 2322 DOI link

Guilard, R., Burdet, F., Barbe, J., Gros, C., Espinosa, E., Shao, J., Ou, Z., Zhan, R., Kadish, K.
Heterobimetallic Complexes of Cobalt(IV) Porphyrin?Corrole Dyads. Synthesis, Physicochemical Properties, and X-ray Structural Characterization
Inorganic Chemistry 44 (2005) 3972-3983 DOI link

Faure, S., Stern, C., Espinosa, E., Douville, J., Guilard, R., Harvey, P.
Triplet-Triplet Energy Transfer Controlled by the Donor-Acceptor Distance in Rigidly Held Palladium-Containing Cofacial Bisporphyrins
Chemistry - A European Journal 11 (2005) 3469-3481 DOI link

Barbe, J., Burdet, F., Espinosa, E., Guilard, R.
Synthesis and Physicochemical Characterization of Bis(macrocycles) Involving a Porphyrin and ameso-Substituted Corrole - X-ray Crystal Structure of a [(Free-base porphyrin)-corrole]bis(pyridine)cobalt Complex
European Journal of Inorganic Chemistry 2005 (2005) 1032-1041 DOI link

Meyer, M., Frémond, L., Tabard, A., Espinosa, E., Vollmer, G., Guilard, R., Dory, Y.
Synthesis, characterization and X-ray crystal structures of cyclam derivatives. Part VI. Proton binding studies of a pyridine-strapped 5,12-dioxocyclam based macrobicycle
New Journal of Chemistry 29 (2005) 99 DOI link

Meyer, M., Frémond, L., Espinosa, E., Brandès, S., Yves Vollmer, G., Guilard, R.
Synthesis, characterization and X-ray crystal structures of cyclam derivatives. 7. Hydrogen-bond induced allosteric effects and protonation cooperativity in a macrotricyclic bisdioxocyclam receptor
New Journal of Chemistry 29 (2005) 1121 DOI link

Guilard, R., Gros, C., Barbe, J., Espinosa, E., Jérôme, F., Tabard, A., Latour, J., Shao, J., Ou, Z., Kadish, K.
Alkyl- and Aryl-Substituted Corroles. 5. Synthesis, Physicochemical Properties, and X-ray Structural Characterization of Copper Biscorroles and Porphyrin?Corrole Dyads
Inorganic Chemistry 43 (2004) 7441-7455 DOI link

Pacholska, E., Espinosa, E., Guilard, R.
New route to a face-to-face biscorrole free-base and the corresponding heterobimetallic copper(iii)?silver(iii) complex
Dalton Transactions (2004) 3181 DOI link

Meyer, M., Frémond, L., Espinosa, E., Guilard, R., Ou, Z., Kadish, K.
Synthesis, Characterization, and X-ray Crystal Structures of Cyclam Derivatives. 5. Copper(II) Binding Studies of a Pyridine-Strapped 5,12-Dioxocyclam-Based Macrobicycle 1
Inorganic Chemistry 43 (2004) 5572-5587 DOI link

Boschetti, F., Denat, F., Espinosa, E., Lagrange, J., Guilard, R.
A powerful route to C-functionalised tetraazamacrocyclesElectronic supplementary information (ESI) available: synthesis and spectroscopic data of different C-functionalised macrocycles. See http://www.rsc.org/suppdata/cc/b3/b315285e/
Chemical Communications (2004) 588 DOI link

Alkorta, I., Elguero, J., Espinosa, E., Mata, I., Molins, E.
Comparison of electron density properties in frozen and relaxed electronic distributions
Journal of Computational Chemistry 24 (2003) 416-421 DOI link

Espinosa, E., Alkorta, I., Elguero, J., Molins, E.
From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H?F–Y systems
The Journal of Chemical Physics 117 (2002) 5529 DOI link

Espinosa, E., Alkorta, I., Rozas, I., Elguero, J., Molins, E.
About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
Chemical Physics Letters 336 (2001) 457-461 DOI link

Espinosa, E., Molins, E.
Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds
The Journal of Chemical Physics 113 (2000) 5686 DOI link

Espinosa, E., Souhassou, M., Lachekar, H., Lecomte, C.
Topological analysis of the electron density in hydrogen bonds
Acta Crystallographica Section B Structural Science 55 (1999) 563-572 DOI link

Espinosa, E., Lecomte, C., Molins, E.
Experimental electron density overlapping in hydrogen bonds: topology vs. energetics
Chemical Physics Letters 300 (1999) 745-748 DOI link

Espinosa, E., Molins, E., Lecomte, C.
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
Chemical Physics Letters 285 (1998) 170-173 DOI link

Espinosa, E., Molins, E., Lecomte, C.
Electron density study of the one-dimensional organic metal bis(thiodimethylene)-tetrathiafulvalene tetracyanoquinodimethane
Physical Review B 56 (1997) 1820-1833 DOI link

Espinosa, E., Lecomte, C., Molins, E., Veintemillas, S., Cousson, A., Paulus, W.
Electron density study of a new non-linear optical material: L-arginine phosphate monohydrate (LAP). Comparison between X–X and X–(X + N) refinements
Acta Crystallographica Section B Structural Science 52 (1996) 519-534 DOI link

Espinosa, E., Lecomte, C., Ghermani, N., Devémy, J., Rohmer, M., Bénard, M., Molins, E.
Hydrogen Bonds:  First Quantitative Agreement between Electrostatic Potential Calculations from Experimental X?(X + N) and Theoretical ab Initio SCF Models
Journal of the American Chemical Society 118 (1996) 2501-2502 DOI link

Moss, G., Souhassou, M., Blessing, R., Espinosa, E., Lecomte, C.
Computational studies of crystalline H 3 PO 4
Acta Crystallographica Section B Structural Science 51 (1995) 650-660 DOI link

Souhassou, M., Espinosa, E., Lecomte, C., Blessing, R.
Experimental electron density in crystalline H 3 PO 4
Acta Crystallographica Section B Structural Science 51 (1995) 661-668 DOI link

Alkorta I., Mata I., Molins E., Espinosa E.
Energetic, topological and electric field analyses of cation-cation nucleic acid interactions in Watson-Crick disposition
ChemPhysChem (0) DOI link

Schaly A., Meyer M., Chambron J.-C., Jean M., Vanthuyne N., Aubert E., Espinosa E., Zorn N., Leize-Wagner E.
The Chemo- and Stereoselective Formation of Pallado- and Platinocryptophanes
European Journal of Inorganic Chemistry (0) DOI link