DFT study of NLO properties of boroxine based octupolar molecules

F. Ibersiene (1, 2) , D. Hammoutène (2) , Abdou Boucekkine (1) , Claudine Katan (3) , Mireille Blanchard-Desce (3)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 USTHB - Université des Sciences et de la Technologie Houari Boumediene = University of Sciences and Technology Houari Boumediene [Alger]
3 CPM - Chimie et Photonique Moléculaires

First-order nonlinear optical properties of a series of octupolar boroxine derivatives are investigated using density functional theory (DFT) calculations. Boroxine acting as an electron attracting core, we studied the influence, on the computed static beta-hyperpolarizability anti on the transparency in the visible region, of the nature of donor substituting groups linked to this core and the effect of the conjugated bridge's length. The variation of this property has also been correlated to HOMO-LUMO gap and to the nature of HOMO and LUMO. The study suggests that some of the boroxine derivatives under consideration may have potential applications in the development of nonlinear optical materials.

Mots clés: DFT; Boroxine; Octupole; NLO; Transparency; NONLINEAR-OPTICAL-PROPERTIES; DENSITY-FUNCTIONAL-THEORY; ABSORPTION CROSS-SECTIONS; 1ST HYPERPOLARIZABILITIES; AB-INITIO; ORGANIC-MOLECULES; SUBSTITUTED TRIAZINES; DIPOLE POLARIZABILITY; ELECTRONIC-STRUCTURE; SYSTEMS

Domaines: Chimie théorique et/ou physique

F. Ibersiene, D. Hammoutène, Abdou Boucekkine, Claudine Katan, Mireille Blanchard-Desce. DFT study of NLO properties of boroxine based octupolar molecules. Mediterranean Microwave Symposium 2008, Oct 2008, Damascus, Syria. pp.58-62, ⟨10.1016/j.theochem.2008.07.014⟩. ⟨hal-00517667⟩