Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study.

Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study† †Electronic supplementary information (ESI) available: Experimental details, characterization of cocrystals, and computational details and results. CCDC 1454754 and 1454755. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc04354b Click here for additional data file. Click here for additional data file.

Strategic emission color tuning of highly fluorescent imidazole-based excited-state intramolecular proton transfer molecules.

Highly fluorescent molecules harnessing the excited state intramolecular proton transfer (ESIPT) process are promising for a new generation of displays and light sources because they can offer very unique and novel optoelectronic properties which are different from those of conventional fluorescent dyes. To realize innovative ESIPT devices comprising full emission colors over the whole visible ...

Theoretical Confirmation of the Excited State Intramolecular Proton Transfer and Twisting Process of 1-hydroxy-2-acetonaphthone in Solution: A TDDFT Study

The excited state intramolecular proton transfer (ESIPT) of 1-hydroxy-2-acetonaphthone (HAN) in acetonitrile, which was recently studied by Joo and coworkers with time-resolved fluorescence (J. Phys. Chem. B 2015, 119, 2620-2627.), has been confirmed by our TDDFT calculations. The computed S0-S1 excitation energy of HAN in acetonitrile is at 362 nm and the computed S1-S0 excitation energies of ...

New insights into the dual fluorescence of methyl salicylate: effects of intermolecular hydrogen bonding and solvation.

In this paper, we propose a new and complete mechanism for dual fluorescence of methyl salicylate (MS) under different conditions using a combined experimental (i.e., steady-state absorption and emission spectra and time-resolved fluorescence spectra) and theoretical (i.e., time-dependent density function theory) study. First, our theoretical study indicates that the barrier height for excited ...

A DFT-based comparative study on the excited states intramolecular proton transfer in 1-hydroxy-2-naphthaldehyde and 2-hydroxy-3-naphthaldehyde

Potential energy (PE) curves for the intramolecular proton transfer in the ground (GSIPT) and excited (ESIPT) states of 1-hydroxy-2naphthaldehyde (1H2NA) and 2-hydroxy-3-naphthaldehyde (2H3NA) were studied using DFT/B3LYP(6-31G) and TD-DFT/ B3LYP(6-31G) level of theory, respectively. Our calculations suggest the non-viability of ground state intramolecular proton transfer for both the compounds...