ORCID Profile
0000-0001-9974-2917
Current Organisation
Shandong University
Does something not look right? The information on this page has been harvested from data sources that may not be up to date. We continue to work with information providers to improve coverage and quality. To report an issue, use the Feedback Form.
Publisher: American Physical Society (APS)
Date: 10-10-2022
Publisher: American Chemical Society (ACS)
Date: 22-10-2019
Abstract: Excited-state intramolecular proton transfer (ESIPT) coupled to aggregation-induced enhanced emission (AIEE) offers a better route to design more efficient highly emissive materials. These materials usually present potential abilities in biochemical sensing fields. In this work, we mainly focus on ESIPT and AIEE mechanism for the benzothiazole-substituted tetraphenylethylene compound (BTZ-TPE-1a) in liquid and solid phases. It is worth mentioning that BTZ-TPE-1a is biocompatible in nature and plays important roles in cell imaging and cell viability. Given its nontoxicity and biocompatiblility properties, BTZ-TPE-1a is an excellent imaging agent in cancer biomedical imaging. We first explore hydrogen-bonding interactions for the BTZ-TPE-1a system. The strengthening dual hydrogen bonds and intramolecular charge transfer (ICT) resulting from photoexcitation reveals an ESIPT tendency. Simulated electronic spectra and potential energy surfaces (PESs) indicate the excited-state intramolecular single-proton-transfer (ESISPT) mechanism for BTZ-TPE-1a molecule. Related experimental reports confirm our results. By performing Born-Oppenheimer molecular dynamics (BOMD) simulations starting from a transition state (TS) structure, we can further verify the ESISPT mechanism. In the solid phase, quantum mechanics and molecular mechanics (QM/MM) simulation is realized in the ONIOM model, on the basis of which the AIEE mechanism of BTZ-TPE-1a is elaborated. We not only illustrate the specific ESISPT mechanism for BTZ-TPE-1a and compensate for the inadequacy of the experiment but also present direct insights into ESIPT and AIEE in the aggregation state (i.e., aggregation promotes ESIPT for BTZ-TPE-1a). We hope this work promotes further development of benzothiazole-substituted tetraphenylethylene compounds in biomedical and optoelectronic applications.
Publisher: Elsevier BV
Date: 04-2023
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2CP02175G
Abstract: Developing van der Waals (vdW) heterostructures is an excellent approach for optimizing exceptional optoelectronic and photocatalytic properties of materials therefore, researching the interface dynamics of charge carriers at the two-dimensional vdW heterojunction is of great significance. In this work, we perform time-dependent
Publisher: Elsevier BV
Date: 02-2020
Publisher: American Chemical Society (ACS)
Date: 15-07-2019
Abstract: In this work, we present that different structures lead to different excited state properties based on the investigations of the systems with symmetrical and unsymmetrical properties. Our work shows that the symmetrical and unsymmetrical compounds with a modified structure play key roles in regulating the excited state intramolecular proton transfer (PT) (ESIPT) process. For
Publisher: American Chemical Society (ACS)
Date: 02-2021
Abstract: 2-(6'-Hydroxy-2'-pyridyl)benzimidazole (BI), having double functional groups donating protons, is investigated theoretically with an aim to determine the excited-state proton transfer (ESPT) mechanism in different solvents. We demonstrate that the ESPT reaction can take place with the assistance of protic solvents (water and ethanol). At the same time, the vitally important role of bridges of water and ethanol for the ESPT reaction is confirmed by the disappearance of the ESPT reaction when we replaced the protic solvent with aprotic solvent acetonitrile (ACN). We regulate the ESPT reaction of BI via solvents successfully. A different ESPT mechanism from the one proposed previously (the proton of BI transfers from benzimidazole NH to pyridyl nitrogen in ethanol) is proposed. Our simulated potential energy barriers indicate that the ESPT reaction of BI can occur only between the hydroxyl proton and pyridyl nitrogen with the assistance of water or ethanol molecules. We further verify that the water- or ethanol-assisted ESPT reaction of BI is stepwise, and the concerted mechanism is unambiguously ruled out. This systematic investigation into the ESPT mechanism of BI is significant in designing and constructing the desirable supramolecular architectures, which can provide potential supramolecular recognition sites and supramolecular inter- or intra-H-bonding interactions.
Publisher: Springer Science and Business Media LLC
Date: 10-2022
No related grants have been discovered for Yujun Zheng.