ORCID Profile
0000-0003-0222-6380
Current Organisation
Huaiyin Normal University
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Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C6CP08484B
Abstract: Despite lacking a stereocenter, light-driven cyclohexenylidene-pyrrolinium molecular motors achieve unidirectional rotary motion through the asymmetry afforded by the puckered cyclohexenylidene.
Publisher: Elsevier BV
Date: 2019
Publisher: Wiley
Date: 28-02-2019
Publisher: Wiley
Date: 08-10-2018
Abstract: Two analogues to the fluorescent amyloid probe 2,5-bis(4'-hydroxy-3'-carboxy-styryl)benzene (X-34) were synthesized based on the trans-stilbene pyrene scaffold (Py1SA and Py2SA). The compounds show strikingly different emission spectra when bound to preformed Aβ1-42 fibrils. This remarkable emission difference is retained when bound to amyloid fibrils of four distinct proteins, suggesting a common binding configuration for each molecule. Density functional theory calculations show that Py1SA is twisted, while Py2SA is more planar. Still, an analysis of the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) of the two compounds indicates that the degree of electronic coupling between the pyrene and salicylic acid (SA) moieties is larger in Py1SA than in Py2SA. Excited state intramolecular proton transfer (ESIPT) coupled-charge transfer (ICT) was observed for the anionic form in polar solvents. We conclude that ICT properties of trans-stilbene derivatives can be utilized for amyloid probe design with large changes in emission spectra and decay times from analogous chemical structures depending on the detailed physical nature of the binding site.
Publisher: American Chemical Society (ACS)
Date: 21-08-2020
Publisher: Wiley
Date: 08-2018
Publisher: Wiley
Date: 22-10-2021
Abstract: A popular approach to the calculation of molecular excitation energies is to consider only equilibrium geometries and neglect the effects of thermal motion. Although this static approach is sensible for molecules with distinct potential‐energy minima, its adequacy relative to dynamical approaches appears not to have been thoroughly tested. Here, we report a case study investigating how thermal motion accounted for by molecular dynamics simulations influences the optically bright state of astaxanthin, a carotenoid of broad photobiological interest that features 13 conjugated double bonds. Employing several different density functional methods, it is shown that thermal fluctuations in the conjugation result in the Boltzmann‐weighted average excitation energies for this state being shifted by up to 0.05 eV relative to those obtained from purely static calculations. Accordingly, it is concluded that the effects of thermal motion on excitation energies of conjugated systems can be quite large even for molecules with distinct potential‐energy minima.
Publisher: American Chemical Society (ACS)
Date: 23-08-2022
Publisher: Wiley
Date: 04-11-2016
Publisher: Wiley
Date: 31-08-2016
Abstract: Synthetic overcrowded alkene-based molecular motors achieve 360° unidirectional rotary motion of one motor half (rotator) relative to the other (stator) through sequential photochemical and thermal isomerisation steps. In order to facilitate and expand the use of these motors for various applications, it is important to investigate ways to increase the rates and efficiencies of the reactions governing the rotary motion. Here, we use computational methods to explore whether the thermal isomerisation performance of some of the fastest available motors of this type can be further improved by reducing the sizes of the motor halves. Presenting three new redesigned motors that combine an indanylidene rotator with a cyclohexadiene, pyran or thiopyran stator, we first use multiconfigurational quantum chemical methods to verify that the photoisomerisations of these motors sustain unidirectional rotary motion. Then, by performing density functional calculations, we identify both stepwise and concerted mechanisms for the thermal isomerisations of the motors and show that the rate-determining free-energy barriers of these processes are up to 25 kJ mol
Publisher: Wiley
Date: 23-04-2020
DOI: 10.1002/JCC.26213
Publisher: American Chemical Society (ACS)
Date: 25-08-2017
DOI: 10.1021/ACS.ORGLETT.7B02257
Abstract: A new approach to the design of more efficient light-driven rotary molecular motors is presented and evaluated computationally based on molecular dynamics simulations. The approach involves enabling part of the motor to become aromatic in the photoactive excited state, and is found to sharply increase the rotary quantum yields of the photoisomerizations that underlie the motor function. Excited-state aromaticity thus holds promise as a guiding principle toward better-performing molecular motors.
Publisher: American Chemical Society (ACS)
Date: 21-04-2022
DOI: 10.1021/JACS.2C02381
Abstract: Electronic conjugation through covalent bonds is generally considered as the basis for the electronic transition of organic luminescent materials. Tetraphenylethylene (TPE), an efficient fluorophore with aggregation-induced emission character, fluoresces blue emission in the aggregate state, and such photoluminescence is always ascribed to the through-bond conjugation (TBC) among the four phenyl rings and the central C═C bond. However, in this work, systematic spectroscopic studies and DFT theoretical simulation reveal that the intramolecular through-space interaction (TSI) between two vicinal phenyl rings generates the bright blue emission in TPE but not the TBC effect. Furthermore, the evaluation of excited-state decay dynamics suggests the significance of photoinduced isomerization in the nonradiative decay of TPE in the solution state. More importantly, different from the traditional qualitative description for TSI, the quantitative elucidation of the TSI is realized through the atoms-in-molecules analysis meanwhile, a theoretical solid-state model for TPE and other multirotor systems for studying the electronic configuration is preliminarily established. The mechanistic model of TSI delineated in this work provides a new strategy to design luminescent materials beyond the traditional theory of TBC and expands the quantum understanding of molecular behavior to the aggregate level.
Publisher: Wiley
Date: 12-05-2017
DOI: 10.1002/QUA.25405
Publisher: Wiley
Date: 30-08-2018
Abstract: Central to the development of optoelectronic devices is the availability of efficient synthetic molecular photoswitches, the design of which is an arena where the evolving concept of excited-state aromaticity (ESA) is yet to make a big impact. The aim of this minireview is to illustrate the potential of this concept to become a key tool for the future design of photoswitches. The paper starts with a discussion of challenges facing the use of photoswitches for applications and continues with an account of how the ESA concept has progressed since its inception. Then, following some brief remarks on computational modeling of photoswitches and ESA, the paper describes two different approaches to improve the quantum yields and response times of switches driven by E/Z photoisomerization or photoinduced H-atom roton transfer reactions through simple ESA considerations. It is our hope that these approaches, verified by quantum chemical calculations and molecular dynamics simulations, will help stimulate the application of the ESA concept as a general tool for designing more efficient photoswitches and other functional molecules used in optoelectronic devices.
Publisher: American Chemical Society (ACS)
Date: 30-03-2021
Location: Taiwan, Province of China
Location: China
No related grants have been discovered for Jun Wang.