2 research outputs found
Theoretical understanding of the increment of upon protonation of pyridine peripheral octupolar molecules: Toward nonlinear optical sensors
6 pages, 6 tables, 4 figures.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.The present work was supported in part by the Dirección
General de Enseñanza Superior DGES, MEC, Spain
through research Project Nos. CTQ2006-14987-C02-01 and
CTQ2005-01368. The authors are also indebted to Junta de
AndalucÃa and Gobierno de Aragón Spain for funding their
research groups FQM-0159 and E39. M.C.R.D. is grateful to
the MEC/Fulbright for her Postdoctoral Fellowship at the
Georgia Institute of Techology. J.C. is grateful to the MEC of
Spain for an I3 professorship position of Chemistry at the
University of Málaga and M.M.O. acknowledges the MEC
for a personal grant.Peer reviewe
Theoretical understanding of the increment of upon protonation of pyridine peripheral octupolar molecules: Toward nonlinear optical sensors
6 pages, 6 tables, 4 figures.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.The present work was supported in part by the Dirección
General de Enseñanza Superior DGES, MEC, Spain
through research Project Nos. CTQ2006-14987-C02-01 and
CTQ2005-01368. The authors are also indebted to Junta de
AndalucÃa and Gobierno de Aragón Spain for funding their
research groups FQM-0159 and E39. M.C.R.D. is grateful to
the MEC/Fulbright for her Postdoctoral Fellowship at the
Georgia Institute of Techology. J.C. is grateful to the MEC of
Spain for an I3 professorship position of Chemistry at the
University of Málaga and M.M.O. acknowledges the MEC
for a personal grant.Peer reviewe