title: Theoretical understanding of the increment of beta upon protonation of pyridine peripheral octupolar molecules: toward nonlinear optical sensors.
abstract: 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.
authors.affiliation: School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: M Carmen
authors.initials: MC
authors.lastname: Ruiz Delgado
authors.forename: Jesús
authors.initials: J
authors.lastname: Orduna
authors.forename: Maria
authors.initials: M
authors.lastname: Moreno Oliva
authors.forename: Juan
authors.initials: J
authors.lastname: Casado
authors.forename: Juan T
authors.initials: JT
authors.lastname: López Navarrete