Visualizing and characterizing excited states from time-dependent density functional theory

JM Herbert - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Time-dependent density functional theory (TD-DFT) is the most widely-used electronic
structure method for excited states, due to a favorable combination of low cost and semi …

Recent progress on the excited-state multiple proton transfer process in organic molecules

WY Yang, CC Yan, XD Wang, LS Liao - Science China Chemistry, 2022 - Springer
In contrast to the widely reported excited-state single proton-transfer, excited-state multiple
proton transfer (ESMPT) containing two or more intra-or inter-molecular proton transfers has …

Strong solvatochromic fluorescence from the intramolecular charge-transfer state created by excited-state intramolecular proton transfer

J Seo, S Kim, SY Park - Journal of the American Chemical Society, 2004 - ACS Publications
In this work, we report a peculiar positive solvatochromism in the keto emission of the
acceptor-substituted 2-(2 '-hydroxyphenyl) benzoxazoles (HBO), which originates from the …

Organic lasers harnessing excited state intramolecular proton transfer process

CC Yan, XD Wang, LS Liao - Acs Photonics, 2020 - ACS Publications
Excited state intramolecular proton transfer (ESIPT) molecules are considered to be natural
born laser materials because of their intrinsic four-level system. Organic lasers based on …

Excited state intramolecular proton transfer in amino 2-(2′-hydroxyphenyl) benzazole derivatives: effects of the solvent and the amino group position

FS Rodembusch, FP Leusin, LF Campo… - Journal of luminescence, 2007 - Elsevier
The excited-state intramolecular proton transfer (ESIPT) mechanism in six amino 2-(2′-
hydroxyphenyl) benzazole derivatives were investigated in different solvents by means of …

Electron invariants and excited state structural analysis for electronic transitions within CIS, RPA, and TDDFT models

AV Luzanov, OA Zhikol - International Journal of Quantum …, 2010 - Wiley Online Library
We revisit the interpretative scheme (Luzanov et al., Theor Exp Chem 1974, 10, 354) of
singly excited configuration interaction (CIS) model given earlier at semiempirical level …

Highly selective turn-on fluorogenic chemosensor for Zn2+ based on chelation enhanced fluorescence

V Venkatesan, SKA Kumar, SK Sahoo - Inorganic Chemistry …, 2019 - Elsevier
A new fluorescent zinc sensor was constructed based on cyclic and noncyclic Schiff's bases
obtained by the condensation of 4‑(diethylamino) salicylaldehyde and 2‑aminobenzenethio …

Excited-state intramolecular proton transfer in imide compounds and its application to control the emission colors of highly fluorescent polyimides

J Wakita, S Inoue, N Kawanishi, S Ando - Macromolecules, 2010 - ACS Publications
A new molecular design concept for colorless and multicolor light-emitting polyimides (PIs)
based on excited-state proton transfer is proposed. The ultraviolet− visible optical absorption …

Synthesis and spectroscopic characterisation of new ESIPT fluorescent protein probes

FS Rodembusch, FP Leusin… - Photochemical & …, 2005 - Springer
Three new benzazole isothiocyanate fluorescent dyes, 2-(4′-isothiocyanate-2′-
hydroxyphenyl) benzoxazole, 2-(4′-isothiocyanate-2′-hydroxyphenyl) benzothiazole and …

Synthesis of new ESIPT-fluorescein: photophysics of pH sensitivity and fluorescence

VS Patil, VS Padalkar, KR Phatangare… - The Journal of …, 2012 - ACS Publications
ESIPT-inspired benzimidazolyl substituted fluorescein dyes were synthesized. PH-sensitivity
was determined by the photophysical property measured at a physiological possible pH …