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

Ding, Jiacheng ; Che, Yandong ; Zhang, Meixia ; Kong, Lingru ; Pullerits, Tõnu LU ; Yang, Yanqiu and Song, Peng (2025) In Chemical Physics Letters 867.
Abstract

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... (More)

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.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
1,4-diethynylbenzene, DFT, Electrostatic potential, Surface enhanced Raman scattering
in
Chemical Physics Letters
volume
867
article number
141989
publisher
Elsevier
external identifiers
  • scopus:85219009482
ISSN
0009-2614
DOI
10.1016/j.cplett.2025.141989
language
English
LU publication?
yes
id
69fd72d6-ebeb-4304-8a54-9dee4ccbd4b2
date added to LUP
2025-06-09 09:03:44
date last changed
2025-06-09 09:04:25
@article{69fd72d6-ebeb-4304-8a54-9dee4ccbd4b2,
  abstract     = {{<p>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.</p>}},
  author       = {{Ding, Jiacheng and Che, Yandong and Zhang, Meixia and Kong, Lingru and Pullerits, Tõnu and Yang, Yanqiu and Song, Peng}},
  issn         = {{0009-2614}},
  keywords     = {{1,4-diethynylbenzene; DFT; Electrostatic potential; Surface enhanced Raman scattering}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{Revealing the 1,4-diethynylbenzene SERS activity and docking studies by DFT}},
  url          = {{http://dx.doi.org/10.1016/j.cplett.2025.141989}},
  doi          = {{10.1016/j.cplett.2025.141989}},
  volume       = {{867}},
  year         = {{2025}},
}