L’équipe Chimie Théorique Inorganique (CTI) est spécialisée dans l’étude de la structure électronique de systèmes inorganiques, moléculaires et de l’état solide, des domaines qui touchent à la chimie fine et à la science des matériaux. Au sein de l’Institut des Sciences Chimiques de Rennes – UMR 6226, l’équipe regroupe des enseignants-chercheurs de l’ENSCR et de l’Université de Rennes 1 ainsi que des chercheurs CNRS.

Ses activités concernent principalement l’étude des relations entre compte électronique, structure moléculaire et propriétés physico-chimiques, au moyen d’outils de chimie quantique. Ses chercheurs s’intéressent notamment à la rationalisation de la liaison dans des architectures complexes (clusters de métaux de transition, verres non conventionnels). L’équipe étudie divers matériaux moléculaires multifonctionnels (luminescence, magnétisme, propriétés redox) ainsi que des composés inorganiques de l’état solide d’intérêt pour l’optique ou l’énergie.

Contact: regis.gautier@ensc-rennes.fr

ENSCR_equipe CTI

Activités/thématiques

Les travaux de recherche développés à l’ENSCR au sein de l’équipe CTI portent sur :

  • L’étude de la structure de verres de chalcogénures
  • La modélisation des propriétés de transport de composés thermoélectriques
  • L’étude de la liaison et des propriétés physiques de composés de l’état solide (clusters de métaux de transition, borures & nitrures de métaux de transition,…)

Ceci se fait pour une grande part en forte synergie avec des équipes rennaises (en particulier les équipes CSM et V&C) et au travers de collaborations formalisées avec des groupes de chimie théorique ou expérimentale français.

Les membres

Les membres permanents (enseignants-chercheurs/personnels techniques) et non-permanents (doctorants et post-doctorants).

Les membres permanents

Les CV des chercheurs sont disponibles ici.

  • FONTAINE Bruno
  • FURET Eric
  • GAUTIER Régis

Les membres non-permanents

  • AMILIEN Delphine, stagiaire M2
  • BALOUT Hilal, post-doctorant
  • BOUCHER Benoît, doctorant en cotutelle avec l’Institut Max Planck de Dresde, Allemagne
  • BOUESSEL DU BOURG Lila, doctorante
  • HUITRIC Guenole, stagiaire L3 PC
  • PHAM Thi Diep, doctorante
  • SAOULI Ibtissam, doctorante

Les équipements

L’équipe Chimie Théorique Inorganique dispose d’un cluster composé de plus de 50 stations MacPro dotés de processeurs de 4 à 6 cœurs et de mémoire vive comprise entre 24 et 128 Go.

Plusieurs projets de l’équipe ont accès aux centres de calcul nationaux, l’IDRIS, centre de calcul du CNRS, et le CINES, centre du calcul du MENRT.

Production scientifique

2017

About Enhancement of the Thermoelectric Properties of FeGa3-Type Structures with Group-6 Transition Metals: A Computational Exploration
B. Boucher, R. Al Rahal Al Orabi, B. Fontaine, Y. Grin, R. Gautier, J.-F. Halet
Inorg. Chem. (2017) accepté pour publication

Sb Doping of Metallic CuCr2S4 as a Route to Highly Improved Thermoelectric Properties
A. Ullah Khan, R. Al Rahal Al Orabi, A. Pakdel, J.-B. Vaney, B. Fontaine, R. Gautier, J.-F. Halet, S. Mitani, T. Mori
Chem. Mater. (2017) accepté pour publication

Ultra-low Lattice Thermal Conductivity and Enhanced Thermoelectric Performance in SnTe:Ga Materials
R. Al Rahal Al Orabi, J. Hwang, C.-C. Lin, R. Gautier, B. Fontaine, W. Kim, J.-S. Rhyee, D. Wee, M. Fornari
Chem. Mater. (2017) 29, 612

First-Principles Computation of NMR Parameters in Solid-State Chemistry
J. Cuny, R. Gautier, J.-F. Halet
Handbook of Solid-State Chemistry, eds. R. Dronskowski, S. Kikkawa & A. Stein, Wiley-VCH, sous presse

2016

Structural and Electronic Structures of Alkaline-Earth Transition Metal Oxynitride Perovskites
E. Orisakwe, R. Marchal, B. Fontaine, R. Gautier, J.-F. Halet
J. Ceram. Soc. Jpn. (2016) 124, 1056

Multinuclear NMR as a tool for studying local order and dynamics in CH3NH3PbX3 (X = Cl, Br, I) hybrid perovskites
C. Roiland, G. Trippé-Allard, K. Jemli, B. Alonso, J.-C. Ameline, R. Gautier, T. Bataille, L. Le Pollès, E. Deleporte, J. Even, C. Katan
Phys. Chem. Chem. Phys. (2016) 18, 27133

Cu Insertion Into the Mo12 Cluster Compound Cs2Mo12Se14: Synthesis, Crystal and Electronic Structures, and Physical Properties
R. Al Rahal Al Orabi, B. Fontaine, R. Gautier, P. Gougeon, P. Gall, Y. Bouyrie, A. Dauscher, C. Candolfi, B. Lenoir
Inorg. Chem. (2016) 55, 6616

The Coloring Problem in the Solid-State Metal Boride Carbide ScB2C2. A Theoretical Analysis
S. Lassoued, B. Boucher, A. Boutarfaia, R. Gautier, J.-F. Halet
Z. Naturforsch., B: J. Chem. Sci. (2016) 71, 593

Atom-Precise Organometallic Zinc Clusters
H. Banh, K. Dilchert, C. Schulz, C. Gemel, R. W. Seidel, R. Gautier, S. Kahlal, J.-Y. Saillard, R. A. Fischer
Angew. Chem. Int. Ed. (2016) 55, 3285

Synthesis, crystal structure and high-temperature transport properties of the new cluster compound Rb2Mo15Se19.
G. Daigre, P. Gougeon, P. Gall, R Gautier, O. Guillou, J.-B. Vaney, C. Candolfi, A. Dauscher, B. Lenoir
J. Solid State Chem. (2016) 237, 1.

2015

Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassy GeTe4
A. Bouzid, C. Massobrio, M. Boero, G. Ori, K. Sykina, E. Furet
Phys. Rev. B (2015) 92, 134208

Impact of Te on the structure and 77Se NMR spectra of Se-rich Ge–Te–Se glasses: a combined experimental and computational investigation
L. Bouëssel du Bourg, C. Roiland, L. Le Pollès, M. Deschamps, C. Boussard-Plédel, B. Bureau, C. J. Pickard, E. Furet
Phys. Chem. Chem. Phys. (2015) 17, 29020-29026

Combined theoretical and time-resolved photoluminescence investigations of [Mo6Bri8Bra6]2− metal cluster units: evidence of dual emission
K. Costuas,A. Garreau, A. Bulou, B. Fontaine, J. Cuny, R. Gautier, M. Mortier, Y. Molard, J.-L. Duvail, E. Faulques, S. Cordier
Phys. Chem. Chem. Phys. (2015) 17, 28574-28585

Structure of Arsenic Selenide Glasses Studied by NMR: Selenium Chain Length Distributions and the Flory Model
M. Deschamps, C. Genevois, S. Cui, C. Roiland, L. LePollès, E. Furet, D. Massiot, B. Bureau
J. Phys. Chem. C, (2015), 119, 11852

Evaluation of 95Mo Nuclear Shielding and Chemical Shift of [Mo6X14]2– Clusters in the Liquid Phase
T. T. Nguyen, J. Jung, X. Trivelli, J. Trébosc, S. Cordier, Y. Molard, L. Le Pollès, C. J. Pickard, J. Cuny, R. Gautier
Inorg. Chem. (2015) 54, 7673

Prediction of high thermoelectric potential in AMN2 layered nitrides: electronic structure, phonons, and anharmonic effects
R. Al Rahal Al Orabi, E. Orisakwe, D. Wee, B. Fontaine, R. Gautier, J.-F. Halet, M. Fornari
J. Mater. Chem. A (2015), 3, 9945

Supramolecular Frameworks Built up from Red-Phosphor­escent trans-Re6 Cluster Building Blocks: One Pot Synthesis, Crystal Structures, and DFT Investigations
R. El Osta, A. Demont, N. Audebrand, Y. Molard, T.-T. Nguyen, R. Gautier, K. A. Brylev, Y. V. Mironov, N. G. Naumov, N. Kitamura, S. Cordier
Z. All. Anorg. Chem. (2015) 641, 1156

Analysis and Prediction of Stacking Sequences in Intercalated Lamellar Vanadium Phosphates
Ro. Gautier, Y. Fourré, E. Furet, R. Gautier, E. Le Fur
Eur. J. Inorg. Chem. (2015) 11, 1941

On The Origin of The Differences in Structure Directing Properties of Polar Metal Oxyfluoride [MOxF6-x]2- (x = 1, 2) Building Units
Ro. Gautier, R. Gautier, K. Chang, K. R. Poeppelmeier
Inorg. Chem. (2015) 54, 1712-1719

On the Electronic Structure of Organometallic Palladium Clusters of Medium and Large Size: A Theoretical Study
R. Marchal, G. Manca, E. Furet, S. Kahlal, J.-Y. Saillard, J.-F. Halet
J. Clust. Sci. (2015) 26, 41

2014

Au chemical bonding induced by UV irradiation of dinuclear gold(I) complexes: a computational study with experimental evidence
C. Latouche, Y.-R. Lin, Y. Tobon, E. Furet, J.-Y. Saillard, C.-W. Liu, A. Boucekkine
Dalton Trans. (2014) 25840-5

A Pentanuclear Lead(II) Complex Based on a Strapped Porphyrin with Three Different Coordination Modes
S. Le Gac, E. Furet, T. Roisnel, I. Hijazi, J.-F. Halet, B. Boitrel
Inorg. Chem. (2014) 53, 10660-10666

Experimental and Theoretical Studies of Quadrupolar Oligothiophene-Cored Chromophores Containing Dimesitylboryl Moieties as π-Accepting End-Groups: Syntheses, Structures, Fluorescence, and One- and Two-Photon Absorption
L. Ji, R. Edkins, L. Sewell, A. Beeby, A. S. Batsanov, K. Fucke, M. Drafz, J. A. K. Howard, O. Moutounet, F. Ibersiene, A. Boucekkine, E. Furet, Zhiqiang Liu, J.-F. Halet, C. Katan, T. B. Marder
Chem. Eur. J. (2014) 20 ,13618-13635

A combined 77Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses
K. Sykina, B. Bruno, L. Le Pollès, C. Roiland, M. Deschamps, C. J. Pickard, E. Furet
Phys. Chem. Chem. Phys. (2014) 16, 17975-17982

Solid-State NMR/NQR and First-Principles Study of Two Niobium Halide Cluster Compounds
B. Perić, R. Gautier, C. J. Pickard, M. Bosiočić, M. S. Grbić, M. Požek
Solid State Nucl. Magn. Reson. (2014) 59-60, 20-30

Thermotropic Luminescent Clustomesogen Showing a Nematic Phase: a Combination of Experiments and Molecular Simulation Tools
M. A. Cortes, F. Dorson, M. Prévôt, A. Ghoufi, B. Fontaine, R. Gautier, F. Goujon, V. Cîrcu, C. Mériadec, F. Artzner, H. Folliot, S. Cordier, Y. Molard
Chem. Eur. J. (2014) 20, 8561 – 8565

Theoretical Study on the Structural, Electronic and Physical Properties of Layered Alkaline-Earth-Group-4 Transition-Metal Nitrides AEMN2
E. Orisakwe, B. Fontaine, D. H. Gregory, R. Gautier, J.-F. Halet
RSC Adv. (2014) 4, 31981–31987

Comprehensive Study of the Low-Temperature Transport and Thermodynamic Properties of the Cluster Compounds AgxMo9Se11 (3.41 ≤ x ≤ 3.78)
T. Zhou, M. Colin, C. Candolfi, C. Boulanger, A. Dauscher, E. Santava, J. Hejtmanek, P. Baranek, R. Al Rahal Al Orabi, M. Potel, B. Fontaine, P. Gougeon, R. Gautier, B. Lenoir
Chem. Mater. (2014) 26, 4765−4775

X-ray Characterization, Electronic Band Structure, and Thermoelectric Properties of the Cluster Compound Ag2Tl2Mo9Se11
R. Al Rahal Al Orabi, P. Gougeon, P. Gall, B. Fontaine, R. Gautier, M. Colin, C. Candolfi, A. Dauscher, J. Hejtmanek, B. Malaman, B. Lenoir
Inorg. Chem. (2014) 53, 11699–11709

2013

DFT-assisted Structure Determination of α1– and α2-VOPO4: New Insights into the Understanding of the Catalytic Performances of Vanadium Phosphates
R. Gautier, R. Gautier, O. Hernandez, N. Audebrand, T. Bataille, C. Roiland, E. Elkaïm, L. Le Pollès, E. Furet, E. Le Fur
Dalton Trans. (2013) 22, 8124-8131

Shape Modulation of Octanuclear Cu(I) or Ag(I) Dichalcogeno Template Clusters with Respect to the Nature of their Encapsulated Anions: A Combined Theoretical and Experimental Investigation
C. Latouche, S. Kahlal, E. Furet, P-K. Liao, Y.-R. Lin, C.-S. Fang, J. Cuny, C.-W. Liu, J.-Y. Saillard
Inorg. Chem. (2013) 52, 7752-7765

Acid-base controlled stereoselective metallation of consequences overhanging carboxylic acid porphyrins: Consequences for the formation of heterobimetallic complexes
S. Le Gac, B. Najjari, V. Dorcet, T. Roisnel, L. Fusaro, M. Luhmer, E. Furet, J.-F. Halet, B. Boitrel
Chem. Eur. J. (2013) 19, 11021-11038

Anion Encapsulation and Geometric Changes in Hepta- and Hexanuclear Copper(I) Dichalcogeno Clusters: A Theoretical and Experimental Investigation
C. Latouche, S. Kahlal, Y.-R. Lin, J.-H. Liao, E. Furet E, C. W. Liu, J.-Y. Saillard
Inorg. Chem. (2013) 52, 13253-13262

77Se solid-state NMR of As2Se3, As4Se4 and As4Se3 crystals: a combined experimental and computational study
K. Sykina, G. Yang, C. Roiland, L. Le Pollès, E. Le Fur, C. J. Pickard, B. Bureau, E. Furet
Phys. Chem. Chem. Phys. (2013) 15, 6284-6292

95Mo Solid-State Nuclear Magnetic Resonance Spectroscopy and Quantum Simulations: Synergetic Tools for the Study of Molybdenum Cluster Materials
J. Cuny, S. Cordier, C. Perrin, C. J. Pickard, L. Delevoye, J. Trebosc,Z. Gan, L. Le Pollès, R. Gautier
Inorg. Chem. (2013) 52, 617-627.

Theoretical analysis of the structure and bonding in electron-rich edge-bridged octahedral tungsten chloride clusters
N. Nebbache, B. Fontaine, H.-J. Meyer, R. Gautier, J.-F. Halet
Solid State Sci. (2013) 19, 150-155.

Synthesis, crystal and electronic structures and magnetic properties of Li2SnMo3O8: a novel reduced molybdenum oxide containing Mo3O13 cluster units
P. Gall, R. Al Rahal Al Orabi, T. Guizouarn, J. Cuny, B. Fontaine, R. Gautier, P. Gougeon
J. Solid State Chem. (2013) 201, 312-316.

Synthesis and Crystal Structure of the azide K4[Re6Sei8(N3)a6]·4H2O; Luminescence, Redox and DFT Investigations of the [Re6Sei8(N3)a6]4- Cluster Unit
A. Gandubert, K. A. Brylev, T. T. Nguyen, N. G. Naumov, N. Kitamura, Y. Molard, R. Gautier, S. Cordie
Z. Allg. Anorg. Chem. (2013) 639, 1756-1762.

Unprecedented Electron-Poor Octahedral Ta6 Clusters in a Solid State Compound: Synthesis, Characterizations and Theoretical Investigations of Cs2BaTa6Br15O3
A. Demont, O. Hernandez, E. Elkaïm, S. Paofaï, C. Prestipino, N. Naumov, B. Fontaine, R. Gautier, S. Cordier
Chem. Eur. J. (2013) 19, 12711-12719.

2012

Structure and Spectroscopic Properties of Gold(I) Diselenophosph(in)ate Complexes: A Joint Experimental and Theoretical Study.
C. Latouche, Y.-U. Lee, J.-H. Liao, E. Furet, J.-Y. Saillard, C. W. Liu, A. Boucekkine
Inorg. Chem. (2012) 51, 11851−11859

Network connectivity and extended Se chains in the atomic structure of glassy GeSe4.
K. Sykina, E. Furet, B. Bureau, S. Le Roux, C. Massobrio
Chem. Phys. Lett. (2012) 547,30-34

Translocation-coupled transmetalation at the origin of a dinuclear lead porphyrin complex: implication of a hanging-atop coordination mode.
S. Le Gac, B. Najjari, L. Fusaro, T. Roisnel, V. Dorcet, M. Luhmer, E. Furet, J.-F. Halet, B. Boitrel
Chem. Commun. (2012) 48, 3724-3726

Synthesis, Crystal and Electronic Structures and Thermoelectrical Properties of the Novel Cluster Compound Ag3In2Mo15Se19.
P. Gougeon, P. Gall, R. Al Rahal Al Orabi, B. Fontaine, R. Gautier, M. Potel, T. Zhou, B. Lenoir, M. Colin, C. Candolfi, A. Dauscher
Chem. Mater. (2012) 24, 2899–2908

Sc0.43(2)Rb2Mo15S19, a partially Sc-filled variant of Rb2Mo15S19.
P. Gougeon, R. Al Rahal Al Orabi, R. Gautier, M. Potel
Acta Crystallogr., Sect. C: Cryst. Struct. Commun. (2012) C68, i25-i28

Structural, electronic and magnetic properties of layered REB2C compounds (RE=Dy, Tm, Lu).
V. Babizhetskyy, A. Simon, C. Hoch, K. Hiebl, L. Le Pollès, R. Gautier, J.-F. Halet
J. Solid State Chem. (2012) 191, 121-128

2011

A new combined approach to investigate stacking faults in lamellar compounds.
R. Gautier, E. Furet, R. Gautier, N. Audebrand, E. Le Fur
Z. Kristallogr. Proc. (2011) 1, 49-54

Formation of a Dinuclear Mercury(II) Complex with a Regular Bis-Strapped Porphyrin Following a Tunable Cooperative Process.
N. Motreff, S. Le Gac, M. Luhmer, E. Furet, J.-F. Halet, T. Roisnel, B. Boitrel
Angew. Chem. Int. Ed. (2011) 50, 1560-1564

VOPO4•H2O: A Stacking Faults Structure Studied by X-ray Powder Diffraction and DFT-D Calculations.
R. Gautier, N. Audebrand, E. Furet, R. Gautier, E. Le Fur
Inorg. Chem. (2011) 50, 4378–4383

Synthesis, Crystal and Electronic Structures, and Magnetic Properties of the LiR9Mo16O35 (R = La, Ce, Pr, and Nd) Compounds Containing the Original Cluster Mo16O36.
P. Gougeon, P. Gall, J. Cuny, R. Gautier, L. Le Pollès, L. Delevoye, J. Trébosc
Chem. Eur. J. (2011) 17, 13806-13813

95Mo Nuclear Magnetic Resonance Parameters of Molybdenum Hexacarbonyl from Density Functional Theory: Appraisal of Computational and Geometrical Parameters.
J. Cuny, K. Sykina, B. Fontaine, L. Le Pollès, C. J. Pickard, R. Gautier
Phys. Chem. Chem. Phys. (2011) 13, 19471-19479

Octahedral Niobium Cluster-Based Solid State Halides and Oxyhalides: Effects of the Cluster Condensation via Oxygen Ligand on Electronic and Magnetic Properties.
B. Fontaine, S. Cordier, R.Gautier, F.Gulo, J.-F. Halet, B. Perić, C.Perrin
New J. Chem. (2011) 35, 2245-2252

New Members of Ternary Rare-Earth Metal Boride Carbides Containing Finite Boron-Carbon Chains: RE25B14C26 (RE = Pr, Nd) and Nd25B12C28.
V. Babizhetskyy, H. Mattausch, A. Simon, R. Gautier, J.-F. Halet
J. Solid State Chem. (2011) 184, 1671-1681

High Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo-Diamond Frameworks Built up from Hexanuclear Tantalum Clusters.
B. Peric, S. Cordier, J.Cuny, R. Gautier, T. Guizouarn, P. Planinic
Chem. Eur. J. (2011) 17, 6263–6271

The Electronic Properties of Metal Borides and Borocarbides. Differences and Similarities
S. Lassoued, R. Gautier, J.-F. Halet
Boron Rich Solids: Sensors, Ultra High Temperature Ceramics, Thermoelectrics, Armor, Eds. N. Orlovskaya, M. Lugovy, Springer Science and Business Media V. B., 2011, pp. 95-114

2010

Characterization of a Six-Coordinate Ferrous High-Spin Heme with both Intramolecular Axial Carboxylic Acid and Pyridine.
I. Hijazi, T. Roisnel, P. Even-Hernandez, E. Furet, J.-F. Halet, O. Cador, B. Boitrel
J. Am. Chem. Soc. (2010) 132, 10652–10653

Electric Field Gradient Calculations in paramagnetic compounds using the PAW approach. Application to 23Na NMR in layered vanadium phosphates.
J. Cuny, J. Yates, R. Gautier, E. Furet, E. Le Fur, L. Le Pollès
Magn. Reson. Chem. (2010) 48, S171-S175

Rings and chains in solid-state metal borides and borocarbides. The electron count matters.
S. Lassoued, R. Gautier, A. Boutarfaia, J.-F. Halet
J. Organomet. Chem. (2010) 695, 987-993.

Improving sensitivity and resolution of MQMAS spectra: a 45Sc case study of scandium sulphate pentahydrate.
C. V. Chandran, J. Cuny, R. Gautier, L. Le Pollès, C. J Pickard, T. Braüniger
J. Magn. Reson. (2010) 203, 226-235.

Ag2.54Tl2Mo12Se15: a new structure type containing Mo6 and Mo9 clusters.
P. Gougeon, P. Gall, R. Gautier, M. Potel
Acta Crystallogr., Sect. C: Cryst. Struct. Commun. (2010) C66, i67-i70

Band Theory for Dummies !