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Excited-State Intramolecular Proton Transfer in Hydroxyoxime-Based Chemical Sensors

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Excited-State Intramolecular Proton Transfer in Hydroxyoxime-Based Chemical Sensors
Θεοδωρακοπούλου, Γιαννούλα
Kerkines, Ioannis S. K.
Πετσαλάκης, Ιωάννης Δ.
Rebek, Julius, Jr.
Άρθρο σε επιστημονικό περιοδικό
2011-02-10
WASHINGTON
The electronic structure of a series of beta-hydroxymimes, with different aromatic cores (naphthalene, pyrene, coumarin, pyridine) between the oxime and the hydroxyl groups, has been investigated by time-dependent density functional theory (TDDFT) and of the naphthalene-based oxime, in addition, by resolution-of-identity second-order perturbative coupled cluster (RICC2) calculations with basis sets up to augmented triple-zeta quality. The particular systems have been proposed as fluorescent sensors of organophosphorus (OP) nerve agents, with enhancement of fluorescence accompanying the sensing of OP agents. It is found that the experimentally observed fluorescence quenching of the oxime sensors in their initial form can be attributed to intramolecular proton transfer upon excitation from the beta-hydroxyl group to the nitrogen atom, thus forming a weakly emitting hydroxylaminoquinoid.
Φυσική (EL)
Χημεία (Γενικά) (EL)
Chemistry (General) (EN)
Physics (EN)
Physics, Atomic, Molecular & Chemical
Chemistry, Physical
English
American Chemical Society
Journal of Physical Chemistry A
© AMER CHEMICAL SOC
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© AMER CHEMICAL SOC (EN)
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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