Abstract
Density functional theory in combination with polarizable continuum model is used to investigate one- and two-photon absorption (TPA) as well as emission properties of newly synthesized photoinduced electron transfer (PET)-based two-photon fluorescent probes QNO and LNO in the absence and presence of nitric oxide (NO). Both fluorescent intensity and TPA are enhanced when QNO (LNO) reacts with NO, which theoretically proves that the compounds QNO and LNO are promising two-photon fluorescent probes for NO. Moreover, QNO is demonstrated to be preferable because of its superior fluorophore. Analysis of molecular orbitals is presented to explore responsive mechanism of QNO (LNO) for NO.
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