LADIR	Interactions faibles, complexes et modélisation.
	Conférences dans des congrès Thèses en ligne

• Réactivité et structure dans les systèmes atomes métalliques-molécules

2008

Jet-cooled FTIR spectroscopy and analysis of the C-O stretch fundamental of Ni(CO)₄, P. Asselin, P. Soulard, V. Boudon, Molecular Physics, 2008, 106, 1135.

Metal (Ti, Zr, Hf) insertion in the C-H bond of methane: Manifestation of an agostic interaction, N. Berkaïne, P. Reinhardt, M.E. Alikhani, Chemical Physics, 2008, 343, 241-249.

Evaluation of CO Coordination Energies from Spectroscopic Data: On the Use of Vibrational Isotopic Effects, B. Tremblay and L. Manceron, Inorg. Chem., 2008, 47 (11), 4531-4535.

2007

Chapter 4 Classification of control space parameters for topological studies of reactivity and chemical reactions, B. Silvi, I. Fourré, M. E. Alikhani, Theoretical and Computational Chemistry, 2007, 19, 47-56.

2006

The Ni + O₂ Reaction: A Combined IR Matrix Isolation and Theoretical Study of the Formation and Structure of NiO₂, Allouti F., Manceron L., Alikhani M.E., Phys. Chem. Chem. Phys., 2006, 8, 448.

Cleavage of the N₂ triple bond by the Ti dimer: a route to molecular materials for dinitrogen activation?, Himmel H.J., Hübner O., Bischoff F., Klopper W., Manceron. L., Angew. Chem. Int. Ed., 2006, 45, 2799.

Reactivity of titanium dimer and molecular nitrogen in rare gas matrices. Vibrational and electronic spectrum and structure of Ti₂N₂., Himmel H.J., Hübner O., Bischoff F., Klopper W., Manceron. L., Phys. Chem. Chem. Phys., 2006, 8, 2000.

A combined electron paramagnetic resonance and FTIR study of the Co (C₆H₆)1,2 complexes isolated in neat benzene and cryogenic matrices, Béchamp K., Levesque M., Joly H., Manceron L., Journal of Physical Chemistry A, 2006, 110, 6023.

The Ni₂+O₂ Reaction: the IR Spectrum and Structure of Ni₂+O₂. A Combined IR Matrix Isolation and Theoretical Study, Allouti F., Manceron L., Alikhani M.E., Phys. Chem. Chem. Phys, 2006, 8, 3715.

Search for the Ar-NiCO complex: a solid neon investigation, Tremblay B., Manceron L.,Chem. Phys. Lett., 2006, 429, 464.

2005

Theoretical study of structure, stability and infrared spectra of CH₃X-SO₃ (X=F, Cl, Br) complexes, Solimannejad M., Tahmassebi D. and Alikhani M. E. Spectrochemica Acta Part A, 2005, 373.

Comparative Study of the Bonding in the First Series of Transition Metal 1 : 1 Complexes M-L (M = Sc, ..., Cu; L = CO, N₂, C₂H₂, CN^-, NH₃, H₂O and F^-), Pilme J., Silvi B. and Alikhani M. E., J. Phys. Chem. A, 2005, 109, 100028.

Energetic and Topological Analyses of the Oxidation reaction between Mo_n (n = 1,2) and N₂O, Michelini M. C., Russo N., Alikhani M. E. and Silvi B. J. Comp. Hem., 2005, 26, 1284.

Reactivity of atomic cobalt with molecular oxygen : a combined IR matrix isolation and theoretical study of the formation and structure of CoO₂, Danset D., Alikhani M.E., Manceron. L. Journal of Physical Chemistry A, 2005,105, 97.

Characterization of ground and low-lying excited states of CoO4 : a combined matrix isolation and DFT study, Danset D., Alikhani M.E., Manceron L. Journal of Physical Chemistry A, 2005, 105, 105.

Reactivity of cobalt dimer and molecular oxygen in rare gas matrices. IR Spectrum, photophysics and structure of Co₂O₂, Danset D. and Manceron L. Phys. Chem. Chem. Phys, 2005, 7, 583.

Ni(N₂)₄ revisited: an analysis of the Ni-N2 bonding properties of this benchmark system on the basis of UV-Visible, IR and Raman spectroscopy, Himmel H.J. and Manceron L. J. Chem. Soc. Dalton, Trans 2005 2615.

Absorption spectra of Ground and low-lying electronic states of copper nitrosyl : a rare gas matrix isolation study, Krim L., Wang X., Andrews L., Manceron L. J. Phys. Chem. A, 2005,109, 10264.

Etude des systèmes Lithium-Soufre par spectrométrie Raman. Picquenard E., El Jaroudi O., Demortier A. et Lelieur J. P.  Physical and Chemical News 2005, 21, 51-56.

2004

Energetic and topological analysis of the reaction of Mo and Mo₂ with NH₃, C₂H₂ and C₂H₂ molecules, Michelini M. C., Russo N., Alikhani M. E. and Silvi B. J. Comp. Hem., 2004, 25, 1647.

Gas-phase diatomic trications of Se₂³⁺, Te₂³⁺ and LaF³⁺, Franzreb K., Hrušák J., Alikhani M. E., Lörincík J., Sobers Jr R. C. and Williams P. J. Chem. Phys., 2004, 121, 12293.

On the importance of restricted wave function : a comment on the N₂-CO⁺ case , Madebene B., Solimannejad M., Tahmassebi D. and Alikhani M. E. J. Mol. Struct. (Theochem), 2004, 673, 339.

The Gold Dihydride Molecule, AuH₂: Calculations of structure, Stability and frequencies and the Infrared Spectrum in soli Hydrogen. Andrews L., Wang X., Manceron L., Balasubramanian K. J. Phys. Chem. A 2004, 108, 2936-2940.

Electronic absorption spectrum and low-lying electronic states of Co₂ isolated in solid neon. Danset D., Manceron L. Phys. Chem. Chem. Phys. 2004, 6, 3928.

Low-lying electronic states of the Ti₂ dimer : electronic absorption spectroscopy in rare gas matrices in concert with quantum chemical calculations. Hübner O., Himmel H.J., Manceron L., Klopper W.  J. Chem. Phys., 2004, 121, 7195.

2003

The mid- and near IR electronic absorption spectrum of CoO isolated in solid neon. Vibronic data for three low-lying electronic states. Danset D., Manceron L. J. Phys. Chem. A 2003, 107, 11324.

Ni and CO used as probes of the amorphous silica surface : IR and theoretical studies of Dicarbonyl Ni^II complexes. Martra G.M., Coluccia S., Che M., Manceron L., Kermarec M., Costa D. J. Phys. Chem. B 2003, 107, 6096.

Neon matrix induced perturbations of weak hydrogen-bonded complexes. The N₂-HF complex. Goubet M., Asselin P., Manceron L., Soulard P., Perchard J.P. Phys. Chem. Chem. Phys. 2003, 5, 3591.

IR Spectra and DFT calculations of coinage metal hybrides in solid argon, neon and hydrogen. Wang X., Andrews L., Manceron L., Marsden C.  J. Phys. Chem. A 2003, 107, 3492.

Structure and stability of M-CO, M = First-transition-Row metal : an application of Density Functional Theory and topological approaches. Pilmé J., Silvi B., Alikhani M. E. J. Phys. Chem. A 2003, 107, 4506-4514

Topological analysis of the reaction of Mn⁺(⁷S, ⁵S) with H₂O, NH₃ and CH₄ molecules. Michelini M.C., Sicilia E., Russo N., Alikhani M. E., Silvi B. J. Phys. Chem. A 2003, 107, 4862-4868

A DFT study of the mechanism of the spontaneous activation of H₂ by Ni, Pd, Pt and Pd₂. Alikhani M. E., Minot C. J. Phys. Chem. A 2003, 107, 5352-5355

2002

Characterization and photochemistry of the gallium and Indium sulhydrides Ga₂H₂ and In₂H₂. Himmel H.J., Manceron L., Downs A., Pullumbi P. Angew. Chem. Int. Ed. 2002, 41, 796-799

Formation and characterization of the Gallium and Indium subhydride molecules Ga₂H₂ and In₂H₂ : a matrix isolation study. Himmel H.J., Manceron L., Downs A., Pullumbi P. J. Am. Chem. Soc. 2002, 124, 4448-4457

IR and theoretical studies of monocarbonyl Ni complexes formed by adsorption of CO at low pressure on silica-supported Ni^II ions. Costa D., Martra G.M., Che M., Manceron L., Kermarec M..J. Am. Chem. Soc. 2002, 124, 7210-7217

Experimental and theoretical infrared spectra of Co₂CO. Tremblay B., Manceron L., Gutsev G.L., Andrews L., Partridge H. J. Chem. Phys. 2002, 117, 8479-8485

Vibrational spectrum and structure of the Fe₂CO molecule. An infrared matrix isolation and density functional theory study. Tremblay B., Gutsev G.L., Manceron L., Andrews L. J. Phys. Chem. A 2002, 106, 10525-10531

Low valent and would-be multiply bonded derivatives of the group 13 metals Al, Ga and In revealed through matrix isolation. Downs A., Himmel H.J., Manceron L. Polyhedron 2002, 21, 473-488

Observation and decay of free and ligated metalloporphyrins in the gas phase. Shafizadeh N., Krim L., Sorgues S., Soep B. Chem. Phys. Lett. 2002, 357, 37-44

Theoretical study of the transition-metal silonyl complexes M-SiO and M-(SiO)₂ : M = Cu, Ag or Au. Alikhani M. E., Mandelbaum D. Recent Advances in Density Functional Methods 2002, 1, 1-10

• Complexes par liaison hydrogène

2008

Evidence of an isomeric pair in furan…HCl: Fourier transform infrared spectroscopy and ab initio calculations, P. Asselin, B. Madebène, P. Soulard, P. Reinhardt, M. E. Alikhani, J. Chem. Phys. 2008 128, 244301.

Fragmentation of ionized doped helium nanodroplets: Theoretical evidence for a dopant ejection mechanism, D. Bonhommeau, M. Lewerenz, and N. Halberstadt, J. Chem. Phys. 2008, 128, 054302.

Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 1-Spectral analysis in the domain 11000-200 cm^-1, J.P. Perchard, F. Romain, Y. Bouteiller, Chemical Physics 2008, 343.

2007

Fourier transform infrared spectroscopy and ab initio theory of acid-hydrogen sulphide clusters: H₂S-HCl, D₂S-DCl and H₂S-(HCl)₂, P. Asselin, P. Soulard, B. Madebène, M. Lewerenz, Phys. Chem. Chem. Phys., 2007, (22),2868-2876.

Modelling the Fragmentation Dynamics of Ionic Clusters inside Helium Nanodroplets: The Case of He₁₀₀ Ne₄⁺, D. Bonhommeau, P.T. Lake Jr., C. Le Quiniou, M. Lewerenz, N. Halberstadt, J. Chem. Phys. (2007), 126, 051104.

The torsion-vibration spectrum of methanol trapped in neon matrix, J.P. Perchard, Chemical Physics (2007) 332, 86.

2006

Vibrational dynamics of hydrogen bond in H₂S-HF : Fourier transform infrared spectra and ab initio theory, Asselin P., Soulard P., Madebène B., Alikhani M. E. and Lewerenz M. Phys. Chem. Chem. Phys. 2006, 8, 1785-1793

Chlorofluoroiodomethane as a potential candidate for parity violation measurements, Soulard P., Asselin P., Cuisset A., Moreno J. R. A. , Huet T. R., Petitprez D., Demaison J., Freedman T. B., Cao X., Nafie L. A. and Crassous J., Phys. Chem. Chem. Phys. 2006, 8, 79-92

2005

The topological Analysis of the Electron Localization Function. A Key for a Position Space Representation of Chemical Bonds, Silvi B., Fourré I. and Alikhani M. E. Monatshefte für Chemie 2005, 136, 855

What can Tell the Topological Analysis of ELF on Hydrogen Bonding ?, Alikhani M. E., Fuster F. and Silvi B. Structural Chemistry, 2005, 16, 203

Theoretical study of the HCN-CH₃ and HNC-CH₃ radicals : Hydrogen and covalent bonding, Solimannejad M. and Alikhani M. E. Chem. Phys. Letters, 2005, 406, 351

Vibrational dynamics of the hydrogen bonded complexes (CH₂)₂O-HF and DF investigated by combined jet- and cell-Fourier transform infrared spectroscopy, Asselin P., Goubet M., Latajka Z., Soulard P. and Lewerenz M., Phys. Chem. Chem. Phys. 2005, 7, 592-599

2004

A topological analysis of the proton transfer in the HF- and HCl-(OH)^- interactions, Alikhani M. E. and Silvi B. J. Mol. Struct., 2004, 706, 3

Hydrogen bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H₂O₂-HO₂) : the global minimum, Alikhani M. E. and Barone V. Chem. Phys. Letters, 2004, 391, 134

Rovibrational and dynamical properties of the hydrogen bonded complex (CH₂)₂S-HF : a combined free jet, cell and neon matrix-Fourier transform infrared study Asselin P., Goubet M., Lewerenz M., Soulard P. and Perchard J. P. J. Chem. Phys. 2004, 121, 5241-5252

Vibrational dynamics of medium strength hydrogen bonds : Fourier transform infrared spectra and band contour analysis of the DF stretching region of (CH₂)₂S-DF, Goubet M., Asselin P., Soulard P., Lewerenz M., and Latajka Z. J. Chem. Phys. 2004, 121, 7784-7794

2003

Neon matrix induced perturbations of weak hydrogen-bonded complexes. I The N₂-HF complex.  Goubet M., Asselin P., Manceron L., Soulard P., Perchard J.P. Phys. Chem. Chem. Phys. 2003, 5, 5365-5370

Neon matrix induced perturbations of weak hydrogen-bonded complexes. II The HF dimer and its isotopomers. Goubet M., Asselin P., Soulard P., Perchard J.P. Phys. Chem. Chem. Phys. 2003, 5, 3591-3594

Ab initio study of (H₂O)_1,2-HCl : accurate energetic and frequency shift of HCl. Alikhani M. E., Silvi B. Phys. Chem. Chem. Phys. 2003, 5, 2494-2498

2002

A new way for IVR induced by fast internal motion as revealed by a jet-cooled spectrum of cyclopentene. Lespade L., Cavagnat D., Asselin P.,  J. Phys. Chem. A 2002, 106, 9451-9459

Are the modified hybrid functional predictions reliable for the PH₃-HF hydrogen bonded system ? Alikhani M. E., Bouteiller Y., Silvi B., Chem. Phys. 2002, 282, 159-160

A new way of IVR induced by fast internal motion as revealed by jet cooled spectrum of cyclopentene Lespade L., Cavagnat D. and Asselin P.,  J. Phys. Chem. A 2002, 106, 9451

• Caractérisation et réactivité de molécules et de complexes d'intérêt atmosphérique et planétologique

2008

Line parameters of acetylene in the 1.9 and 1.7-μm spectral regions, O.M. Lyulin, D. Jacquemart, N. Lacome, V.I. Perevalov, J.-Y. Mandin, Journal of Quantitative Spectroscopy and Radiative Transfer 2008, 109,1856-1874.

Temperature dependence of self- and N₂-broadening coefficients of CH₃Br ν₆ band, D. Jacquemart and H. Tran, Journal of Quantitative Spectroscopy and Radiative Transfer 2008, 109, 569-579.

Line-mixing in the ν₆ Q branches of self- and nitrogen-broadened methyl bromide, H. Tran, D. Jacquemart, J .Y. Mandin, N. Lacome, Journal of Quantitative Spectroscopy and Radiative Transfer 2008, 109, 119-131.

2007

A complete set of line parameters for CH₃Br in the 10-µm spectral region, D. Jacquemart, F. Kwabia Tchana, N. Lacome, I. Kleiner, Journal of Quantitative Spectroscopy and Radiative Transfer 2007, 105, 264-302.

Multispectrum fitting of line parameters for ¹²C₂H₂ in the 3.8-µm spectral region, D. Jacquemart, N. Lacome, J.-Y. Mandin, V. Dana, O.M. Lyulin, V.I. Perevalov, Journal of Quantitative Spectroscopy and Radiative Transfer 2007, 103, 498-495.

Line intensities of acetylene: measurements in the 2.5-µm region and approach in the ΔP = 4 and 6 series, O.M. Lyulin, V.I. Perevalov, J.-Y. Mandin, V. Dana, F. Gueye, P. Von Der Heyden, X. Thomas, D. Décatoire, L. Regalia-Jarlot, D. Jacquemart, N. Lacome, Journal of Quantitative Spectroscopy and Radiative Transfer 2007, 103, 496-523.

Current updates of the water-vapor linelist in HITRAN: A new "Diet" for air-broadened half-widths, I.E. Gordon, L.S. Rothman, R.R. Gamache, D. Jacquemart, C. Boone, P.F. Bernath, M Shephard, J.S. Delamere, S.A. Clough, Journal of Quantitative Spectroscopy and Radiative Transfer, 2007, 108, 389-402.

2006

Vibrational spectra and structure of H₂O-NO, HDO-NO and D₂O-NO complexes. An IR matrix isolation and DFT study.  Dozova N., Krim L.,  Alikhani E. and Lacome N.,  J. Phys. Chem. A. 2006, 110, 11617.

Absolute line intensities in methyl bromide: The 7-μm, Tchana Kwabia F., Jacquemart D., Lacome N., Kleiner I. and Orphal J., J. Mol. Spectrosc. 2006, 235, 132-143

2005

Vibrational Spectra and Structure of CH₃Cl:NO Complex: IR Matrix Isolation and DFT Study, Nadia Dozova, Lahouari Krim, Esmaïl Alikhani and Nelly Lacome, J. Phys. Chem. A 2005, 109, 10273-10279

Vibrational Spectra and Structure of CH₃Cl:H₂O, CH₃Cl:HDO, and CH₃Cl:D₂O Complexes: IR Matrix Isolation and ab initio Calculations, Nadia Dozova, Lahouari Krim, Esmaïl Alikhani and Nelly Lacome, J. Phys. Chem. A 2005, 109, 10880-10885

2004

New analysis of the Coriolis-interacting ν₂ and ν₅ bands of CH₃⁷⁹Br and CH₃⁸¹Br, Tchana Kwabia F., Kleiner I., Orphal J., Lacome N. and Bouba O., J. Mol. Spectrosc. 2004, 228, 441-452

2003

High-Resolution FTIR spectrum and analysis of the ν₂ + ν₄ combination band of  ³²SF₆, Boudon V. and Lacome N. J. Mol. Spectrosc. 2003, 222, 291-295

2002

Line intensities in the ν₆ fundamental band of CH₃Br at 10 μm, Brunetaud E., Kleiner I. and Lacome N. J. Mol. Spectrosc. 2002, 216, 30-47

Temperature effect on the CH stretching spectrum of gaseous -3H₁ monohydrogenated cyclopentene, Cavagnat D., Lespade L. and Lacome N. J. Phys. Chem. A 2002, 106, 9460-9462

Observation and decay of free and ligated metalloporphyrins in the gas phase, Shafizadeh N., Krim L., Sorgues S. and Soep B. Chem. Phys. Letters 2002, 357, 37-44

• Conférences invitées dans des congrès

(l'orateur est en gras)

2007

Workshop "Interfaces Chimie - Spectroscopie atmosphériques". Marseille. 5-6 Juin 2006

• N. Lacome. Etude en laboratoire de quelques systèmes d'intérêt atmosphériques

2006

COMOVI (Spectroscopies vibrationnelles des molécules confinées dans les solides poreux) Université de Bourgogne, 26 Septembre 2006,

• L. Krim. Etudes par spectroscopie IR de complexes et intermédiaires de réaction isolés en matrices.

• L. Manceron. Spectroscopie et réactivité d'oxydes métalliques en matrice de gaz rare.

• L. Krim, N. Dozova, E. Alikhani, N. Lacome, Vibrational spectra and structure of H₂O-NO, HDO-NO and D₂ONO complexes. An IR matrix isolation and DFT study.

• L. Krim, N. Dozova, E. Alikhani, N. Lacome, Vibrational spectra and structures of CH₃Cl:H₂O, CH₃Cl:HDO and CH₃Cl:D₂O complexes. IR matrix isolation and ab initio Calculations.

• M. Lewerenz. Couplage vibrationnel dans des complexes à liaison hydrogène.

• N. Dozova, L. Krim, E. Alikhani, N. Lacome. Vibrational spectra and structure of H₂O-NO, HDO-NO and D₂ONO complexes. An IR matrix isolation and DFT study.

• B. Madebene. Theoretical study of vibrational coupling of the hydrogen bond in the complexes H₂Y(X=F, Cl and Y = O, S).

• M. Lewerenz. Vibrational Coupling in Small Hydrogen Bonded Complexes.

2005

SFC EuroChem, Nancy, 28 août-1er sept. 2005

• F. Allouti, M.E. Alikhani, L. Manceron. Molecular transition metal dioxides: M, M₂+O₂ interactions and reaction pathways.

• N. Dozova, L. Krim, E. Alikhani, N. Lacome. Etude des complexes CH₃Cl:NO et CH₃Cl:H₂O isolés en matrice de Néon: Spectroscopie infrarouge et Théorie de la Fonctionnelle de la Densité (DFT).

2004

Ecole d'été "Molecules trapped in solids" - Université de Bourgogne, Dijon, 13-17 Septembre 2004.

• L. Manceron. Spectroscopy in rare gas matrices.

• M. Lewerenz. Vibrational Dynamics and Structure in Molecular and Ionic Clusters.

• Thèses en ligne

Thèse de Fayçal ALLOUTI : Chemins réactionnels conduisant à la formation des oxydes des métaux de transition 3dⁿ (n>5) : structure électronique des composés antiferromagnétiques M₂O₂ (M=Cr, Mn, Fe, Co, Ni, Cu).