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