π-Conjugated organic semiconductors are promising materials for surface-enhanced Raman scattering (SERS)-active substrates based on the tunability of electronic structures and molecular orbitals. Herein, we investigate the effect of the temperature-mediated resonance-structure transitions of poly(3,4-ethylenedioxythiophene) (PEDOT) in poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT : PSS) films on the interactions between substrate and probe molecules, thereby affecting the SERS activity. Absorption spectroscopy and density functional theory calculations show that this effect occurs mainly due to delocalization of the electron distribution in molecular orbitals, effectively promoting the charge transfer between the semiconductor and probe molecules. In this work, we investigate for the first time the effect of electron delocalization in molecular orbitals on SERS activity, which will provide new design ideas for the development of highly sensitive SERS substrates.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/anie.202306709 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Investigation of Transformation Pathways of Polyfluoroalkyl Substances during Chlorine Disinfection.
Environ Sci Technol
January 2025
Department of Civil and Environmental Engineering, University of Missouri, Columbia, Missouri 65211, United States.
Recent regulations on perfluorinated compounds in drinking water underscore the need for a deeper understanding of the formation of perfluorinated compounds from polyfluoroalkyl substances during chlorine disinfection. Among the compounds investigated in this study, N-(3-(dimethylaminopropan-1-yl)perfluoro-1-hexanesulfonamide (N-AP-FHxSA) underwent rapid transformation during chlorination. Within an hour, it produced quantitative yields of various poly- and per-fluorinated products, including perfluorohexanoic acid (PFHxA).
View Article and Find Full Text PDFPrediction of Thermodynamic Properties of C-Based Fullerenols Using Machine Learning.
J Chem Theory Comput
January 2025
Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, School of Pharmacy, Guizhou Medical University, Guiyang, Guizhou 550025, P. R. China.
Traditional machine learning methods face significant challenges in predicting the properties of highly symmetric molecules. In this study, we developed a machine learning model based on graph neural networks (GNNs) to accurately and swiftly predict the thermodynamic and photochemical properties of fullerenols, such as C(OH) ( = 1 to 30). First, we established a global method for generating fullerenol isomers through isomer fingerprinting, which can generate all possible isomers or produce diverse structural types on demand.
View Article and Find Full Text PDFFragPT2: Multifragment Wave Function Embedding with Perturbative Interactions.
J Chem Theory Comput
January 2025
Instituut-Lorentz, Universiteit Leiden, Leiden 2300RA, The Netherlands.
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework that addresses multiple interacting active fragments. Fragments are assigned separate active spaces, constructed by localizing canonical molecular orbitals.
View Article and Find Full Text PDFStructure-function coupling alterations in cognitively normal individuals with white matter hyperintensities.
J Alzheimers Dis
January 2025
Department of Neurology, Tongji Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, China.
Background: White matter hyperintensities (WMH) are prominent neuroimaging markers of cerebral small vessel disease (CSVD) linked to cognitive decline. Nevertheless, the pathophysiological mechanisms underlying WMH remain unclear.
Objective: This study aimed to assess the structural decoupling index (SDI) as a novel metric for quantifying the brain's hierarchical organization associated with WMH in cognitively normal older adults
Methods: We analyzed data from 112 cognitively normal individuals with varying WMH burdens (43 high WMH burden and 69 low WMH burden).
Nonconventional Full-Color Luminescent Polyurethanes: Luminescence Mechanism at the Molecular Orbital Level.
ACS Mater Lett
January 2025
Department of Chemistry, Durham University, Durham, DH1 3LE, U.K.
The study of structure-activity relationships is a top priority in the development of nontraditional luminescent materials. In this work, nonconjugated polyurethanes (PUs) with full-color emission (red, green, and blue) are easily obtained by control of the diol monomer structure and the polymerization conditions. Selected diol monomers introduced single, double, or triple bond repeating units into the main chain of the PUs, in order to understand how unsaturated bonds and H-bonds affect their luminescence from a molecular orbital viewpoint.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!