Theoretical understanding of the increment of β upon protonation of pyridine peripheral octupolar molecules: Toward nonlinear optical sensors

Ruiz Delgado, M. Carmen; Orduna, Jesús; Moreno Oliva, Maria; Casado, Juan; López Navarrete, Juan T.
October 2007
Journal of Chemical Physics;10/28/2007, Vol. 127 Issue 16, p164704
Academic Journal
In this article, we present a computational study of the nonlinear optical properties of pyridine-based octupolar molecules in their neutral and fully triprotonated states. The effect of the core substitution and the degree of conjugation with the periphery has been also established and confirms the possibility of fine-tuning the nonlinear optical response. Computations involving the time-dependent density-functional theory approach serve to further explore the existence of excited states with nonzero dipole moment. From these results, the origin of the high second-order nonlinear optical activity upon protonation is addressed.


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