Revealing the 1,4-diethynylbenzene SERS activity and docking studies by DFT

Summary, in English

Surface-enhanced Raman scattering (SERS) technology can detect molecular information; Because of its high sensitivity, it is widely used in chemical analysis. In this study discussed the experimental detection of 1,4-diethynylbenzene molecule based on SERS technology. The SERS spectra of 1,4-diethynylbenzene molecule were calculated by Density Functional Theory (DFT) simulation, and the results showed that SERS could efficiently detect 1,4-diethynylbenzene molecule. In addition, the frontal molecular orbitals and electrostatic potential distributions of 1,4-diethynylbenzene and Ag3–1,4-diethynylbenzene molecules were simulated and calculated by DFT, respectively, and the dock mode of Ag3 cluster and 1,4-diethynylbenzene molecules was discussed.

• Author: Jiacheng Ding; Yandong Che; Meixia Zhang; Lingru Kong; Tõnu Pullerits; Yanqiu Yang; Peng Song
• Department/s: Chemical Physics; eSSENCE: The e-Science Collaboration; NanoLund: Centre for Nanoscience; LTH Profile Area: Nanoscience and Semiconductor Technology; LTH Profile Area: Photon Science and Technology
• Publishing year: 2025
• Language: English
• Publication/Series: Chemical Physics Letters
• Volume: 867
• Links: http://dx.doi.org/10.1016/j.cplett.2025.141989
• Document type: Journal article
• Publisher: Elsevier
• Topic: Physical Chemistry (including Surface- and Colloid Chemistry); Physical Sciences
• Keywords: 1,4-diethynylbenzene; DFT; Electrostatic potential; Surface enhanced Raman scattering
• Status: Published
• ISBN/ISSN/Other: ISSN: 0009-2614