2014
DOI: 10.1002/poc.3255
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TDDFT study on the excited‐state hydrogen bonding of N‐(2‐hydroxyethyl)‐1,8‐naphthalimide and N‐(3‐hydroxyethyl)‐1,8‐naphthalimide in methanol solution

Abstract: The time‐dependent density functional theory method was performed to investigate the excited‐state hydrogen‐bonding dynamics of N‐(2‐hydroxyethyl)‐1,8‐naphthalimide (2a) and N‐(3‐hydroxyethyl)‐1,8‐naphthalimide (3a) in methanol (meoh) solution. The ground and excited‐state geometry optimizations, electronic excitation energies, and corresponding oscillation strengths of the low‐lying electronically excited states for the complexes 2a + 2meoh and 3a + 2meoh as well as their monomers 2a and 3a were calculated by… Show more

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Cited by 10 publications
(6 citation statements)
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“…The excited-state intramolecular proton transfers (ESIPT) have been of great interest in physics, chemistry, and biology due to their wide application as laser dye, fluorescence chemosensors, and molecular switches. Understanding molecular dynamics mechanism related to the intramolecular proton-transfer reaction might provide important microinformation to cognize the chemical reaction dynamics of many chemical and biological systems. , The hydrogen bond, one of the important weak interactions, has been indicated to play an important role in excited-state intramolecular proton transfer and thus has attracted more attention because its excited-state reinforcement can promote intramolecular proton transfer, which was proved first by Zhao and Han et al …”
Section: Introductionmentioning
confidence: 99%
“…The excited-state intramolecular proton transfers (ESIPT) have been of great interest in physics, chemistry, and biology due to their wide application as laser dye, fluorescence chemosensors, and molecular switches. Understanding molecular dynamics mechanism related to the intramolecular proton-transfer reaction might provide important microinformation to cognize the chemical reaction dynamics of many chemical and biological systems. , The hydrogen bond, one of the important weak interactions, has been indicated to play an important role in excited-state intramolecular proton transfer and thus has attracted more attention because its excited-state reinforcement can promote intramolecular proton transfer, which was proved first by Zhao and Han et al …”
Section: Introductionmentioning
confidence: 99%
“…The ESIPT properties of various functional small organic systems have attracted the research community for its extensive applications in the field of biological molecular probes, organic light‐emitting diodes, fluorescent sensors, and UV stabilizers . ESIPT materials are renowned potent luminescent systems that invariantly exhibit a large Stokes shift between their keto and enol emission, hindering self‐absorption of generated photons . Finer tuning and precise control over the emission energies have opened up research in developing a single molecule that generates while light emission .…”
Section: Introductionmentioning
confidence: 99%
“…Since the excited-state proton transfer phenomenon was rst observed in the experiment with methyl salicylate by Wille and co-workers, 6 a vast number of scientists have directed their attention to clarify the specic excited state proton transfer mechanism. [7][8][9][10][11] Several decades ago, people began to realize the fundamental importance of weak interaction in the excited state proton transfer process, especially the hydrogen bond 12 with its directional character. Han et al 13 proposed that the intra-and intermolecular hydrogen bond strengthening aer photoexcitation can facilitate the proton transfer effectively.…”
Section: Introductionmentioning
confidence: 99%