Université de Bordeaux CNRS
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Molecular and supra-molecular quantum chemistry

P. Aurel, F. Castet, L. Ducasse, A. Fritsch, R. Méreau
PhD Students: E. Harghel (EMCW), A. Plaquet (Namur, Bordeaux), J. Ide (Bordeaux)



  • Molecular and supra-molecular quantum chemistry

Development of group functions method : fragment orbital methodologies including electron correlation (VB/HF).
Charge-transfert processes in organic materials : light-emitting diodes (LED),transistors, solar cells...

GIS Matériaux en Aquitaine : CELLORGAFLEX


C60 on a pentacene surface
Selection of recent papers :
F. Castet, P. Aurel, A. Fritsch, L. Ducasse, D. Liotard, M. Linares, J. Cornil, D. Beljonne
Electronic polarization effects on charge carriers in anthracene: A Valence Bond study
Phys. Rev. B 2008, 77, 115210.

F. Castet, A. Fritsch, L. Ducasse
From organic superconductors to DNA: a fragment orbital-based model
Int. J. Quant. Chem. 2006, 106, 734.


  • Non Linear Optical (NLO) properties of molecular switches

Theoretical design of organic molecular switches possessing large contrasts in their NLO responses.
Novel materials for optical telecommunication, optical information processing or data storage.

Selection of recent papers :
F. Mancois, L. Sanguinet, J.-L. Pozzo, M. Guillaume, B. Champagne, V. Rodriguez, F. Adamietz, L. Ducasse, F. Castet
Acido-Triggered Nonlinear Optical Switches: Benzazolo-oxazolidines
J. Phys. Chem. B. 2007, 111, 9795.

M. Guillaume, B. Champagne, N. Markova, V. Enchev, F. Castet
Ab Initio Investigation on the Second-Order Nonlinear Optical Responses in Keto-Enol Equilibria of Salicylideneanilines
J. Phys. Chem. A. 2007, 111, 9914.

M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse
Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal
J. Chem. Phys. 2004, 121, 7390.

E. Botek, F. Castet, B. Champagne,
Theoretical Investigation of the Second-Order Nonlinear Optical Properties of Helical Pyridine-Pyrimidine Oligomers
Chem. Eur. J. 2006, 12, 8687.

  • Quantum Chemical Modeling of Reaction Mechanism

ANR : SILABOR Project (Coordinator : Y. Landais, ISM)

Selection of recent papers :
L. Chabaud,Y. Landais, P. Renaud,F. Robert, F. Castet, M. Lucarini, K. Schenk
Carboazidation of Chiral Allylsilanes. Experimental and Theoretical Investigations
Chem. Eur. J. 2008,14, 2744.

J. Gagnepain, R. Méreau, D. Dejugnac, J.M. Léger, F. Castet, D. Deffieux, L. Pouységu, S. Quideau
Regio- and stereoselectivities in Diels-Alder cyclodimerizations of orthoquinonoid cyclohexa-2,4-dienones
Tetrahedron (50th Anniversary Symposium, 2007, 63, 6493.

  • Vibrational properties of oxysulfur germanium glasses

ANR : REGLIS Project (Coordinator : T. Cardinal ICMCB)