ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue RSC Advances Année : 2014

ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light

Résumé

Recently, the spectroscopic signatures of amino-substituted benzothiadiazoles were investigated by complementary experimental and theoretical approaches [Neto et al., RSC Adv., 2012, 2, 1524-1532]. It was concluded that these molecules were exhibiting excited-state intramolecular proton transfer. In this communication, we revisit these results using a state-of-the-art time-dependent density functional theory approach which provides a complete explanation to the spectroscopic observations.
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hal-01389022 , version 1 (27-10-2016)

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Adele D. Laurent, Ymene Houari, Pedro H. P. R. Carvalho, Brenno A. D. Neto, Denis Jacquemin. ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light. RSC Advances, 2014, 4 (27), pp.14189-14192. ⟨10.1039/c4ra00991f⟩. ⟨hal-01389022⟩
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