Journal ArticleDOI
Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N′-bis(salicylidene)-p-phenylenediamine (p-BSP)
Jiaojiao Hao,Yang Yang +1 more
TLDR
In this article, a new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N′-bis(salicylidene)-p-phenylenediamine (p-BSP) including the single and double ESIPT processes has been proposed using the time-dependent density functional theory (TDDFT) method.About:
This article is published in Chemical Physics.The article was published on 2018-02-14. It has received 17 citations till now. The article focuses on the topics: Intramolecular force & Molecular orbital.read more
Citations
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Journal Article
Hydrogen Bonding in the Electronic Excited State
Guangjiu Zhao,Ke-Li Han +1 more
TL;DR: The research expands the understanding of the nature of hydrogen bonding by delineating the interaction between hydrogen bonds and photons, thereby providing a basis for excited-state hydrogen bonding studies in photophysics, photochemistry, and photobiology.
Journal ArticleDOI
Fluorescence-based sensors as an emerging tool for anion detection: mechanism, sensory materials and applications
TL;DR: A broad scope of fluorescent materials, for example, supramolecular systems, polymeric chemosensors, small molecules, metal-organic frameworks (MOFs), and aggregation-induced emissive materials, and their associated mechanisms and applications are presented in a table format as discussed by the authors.
Journal ArticleDOI
Highly selective and sensitive chemosensor for Al(III) based on isoquinoline Schiff base
TL;DR: The cell imaging experiment indicates that HL can be applied for monitoring intracellular Al3+ levels in cells and fluorescence switch based on the control of Al3 + and EDTA proved HL could act as a reversible chemosensor.
Journal ArticleDOI
Exploring the ESIPT dynamical processes of two novel chromophores: symmetrical structure CHC and asymmetric structure CHN
Jiaojiao Hao,Yang Yang +1 more
TL;DR: Xiao et al. as mentioned in this paper investigated the detailed excited-state intramolecular proton transfer (ESIPT) dynamical processes of two novel chromophores, 8,8′-((1E, 1E′)-hydrazine-1,2-diylidenebis(methanylylidene))bis-(7-hydroxy-4-methyl-2H-chromen-2-one) (CHC) (symmetric structure) and 7-hydroxynaphthalen-1-yl)-methyl
Journal ArticleDOI
Effect of Nonplanarity on Excited-State Proton Transfer and Internal Conversion in Salicylideneaniline.
TL;DR: A detailed nonadiabatic dynamics simulation of SA proves the existence of both reaction pathways, thereby showing the presence of a secondary photochemical pathway and providing insight into the nature of ESIPT dynamics in molecules with nonplanar ground-state geometries.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...
Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
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Excited-state intramolecular proton-transfer (ESIPT)-inspired solid state emitters
Vikas S. Padalkar,Shu Seki +1 more