Journal ArticleDOI
Fine Tuning the Energetics of Excited-State Intramolecular Proton Transfer (ESIPT): White Light Generation in A Single ESIPT System
Kuo-Chun Tang,Ming-Jen Chang,Tsung-Yi Lin,Hsiao-An Pan,Tzu-Chien Fang,Kew-Yu Chen,Wen-Yi Hung,Yu-Hsiang Hsu,Pi-Tai Chou +8 more
Reads0
Chats0
TLDR
The results provide the proof of concept that the white light generation can be achieved in a single ESIPT system.Abstract:
Using 7-hydroxy-1-indanone as a prototype (I), which exhibits excited-state intramolecular proton transfer (ESIPT), chemical modification has been performed at C(2)-C(3) positions by fusing benzene (molecule II) and naphthalene rings, (molecule III) I undergoes an ultrafast rate of ESIPT, resulting in a unique tautomer emission (λ(max) ∼530 nm), whereas excited-state equilibrium is established for both II and III, as supported by the dual emission and the associated relaxation dynamics The forward ESIPT (normal to proton-transfer tautomer species) rates for II and III are deduced to be (30 ps)(-1) and (22 ps)(-1), respectively, while the backward ESIPT rates are (11 ps)(-1) and (48 ps)(-1) The ESIPT equilibrium constants are thus calculated to be 037 and 22 for II and III, respectively, giving a corresponding free energy change of 059 and -047 kcal/mol between normal and tautomer species For III, normal and tautomer emissions in solid are maximized at 435 and 580 nm, respectively, achieving a white light generation with Commission Internationale de l'Eclairage (CIE) (030, 027) An organic light-emitting diode based on III is also successfully fabricated with maximum brightness of 665 cd m(-2) at 20 V (885 mA cm(-2)) and the CIE coordinates of (026, 035) The results provide the proof of concept that the white light generation can be achieved in a single ESIPT systemread more
Citations
More filters
Journal ArticleDOI
Solvent-polarity-dependent conformation and ESIPT behaviors for 2-(benzimidazol-2-yl)-3-hydroxychromone: a novel dynamical mechanism.
Jinfeng Zhao,Bing Jin,Zhe Tang +2 more
TL;DR: In this article , the solvent-polarity-dependent photoinduced behaviors of 2-(benzimidazol-2-yl)-3-hydroxychromone (BI3HC) were investigated.
Journal ArticleDOI
Controlling solid-state optical properties of stimuli responsive dimethylamino-substituted dibenzoylmethane materials
TL;DR: In this paper, the mechanochromic luminescent (ML) properties of boron coordinated β-diketones (BF2bdks) have been widely studied.
Journal ArticleDOI
Dual Solution-/Solid-State Emissive Excited-State Intramolecular Proton Transfer (ESIPT) Dyes: A Combined Experimental and Theoretical Approach.
Thibault Pariat,Timothée Stoerkler,Clément Diguet,Adèle D. Laurent,Denis Jacquemin,Gilles Ulrich,Julien Massue +6 more
TL;DR: In this article, the influence of direct hetero-arylation on the optical properties of 2-(2'-hydroxyphenyl)benzoxazole ESIPT emitters was investigated.
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
Excited-state intramolecular single and double proton transfer emission of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol
Yongchao Hao,Yi Chen +1 more
TL;DR: In this article, an excited-state intramolecular single and double proton transfer emission (S-PTE) was presented by employing 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol (1) as a prototype.
References
More filters
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
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
TL;DR: In this paper, a new integral equation formulation of the polarizable continuum model (PCM) is presented, which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids, intrinsically anisotropic medialike liquid crystals and solid matrices, or ionic solutions.
Journal ArticleDOI
Proton-Coupled Electron Transfer
David R. Weinberg,Christopher J. Gagliardi,Jonathan F. Hull,Christine Fecenko Murphy,Caleb A. Kent,Brittany C. Westlake,Amit Paul,Daniel H. Ess,Dewey G. McCafferty,Thomas J. Meyer +9 more
TL;DR: Proton-coupled electron transfer is an important mechanism for charge transfer in a wide variety of systems including biology- and materials-oriented venues and several are reviewed.
Journal ArticleDOI
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
P.C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a simple level of ab initio molecular orbital theory with a split-valence shell basis with d-type polarization functions was used to predict equilibrium geometries for the ground and some low-lying excited states of AHn molecules and cations where A is carbon, nitrogen, oxygen or fluorine.
Related Papers (5)
Advanced Organic Optoelectronic Materials: Harnessing Excited-State Intramolecular Proton Transfer (ESIPT) Process
Ji Eon Kwon,Soo Young Park +1 more
Excited-state intramolecular proton-transfer (ESIPT)-inspired solid state emitters
Vikas S. Padalkar,Shu Seki +1 more