Abstract
Response theory is used to investigate one- and two-photon absorption (TPA) as well as the emission properties of a series of potential zinc ion and pH sensitive materials containing 2-(2′-hydroxyphenyl)benzoxazole (HPBO) end groups. Special emphasis is placed on the evolution of their optical properties upon combining with zinc ions or deprotonation. Our calculated results indicate that upon combining with zinc ions or deprotonation, these HPBO derivatives show drastic changes in their one-photon absorption (OPA), emission, and TPA properties. Moreover, the mechanisms of the probes are analyzed and found to be an intramolecular charge transfer. These compounds are thus proved to be excellent candidates for two-photon fluorescent zinc and pH probes.
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