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)
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.