DFT study of NLO properties of boroxine based octupolar molecules

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 β-hyperpolarizability and 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.