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

Jiacheng Ding; Yandong Che; Meixia Zhang; Lingru Kong; Tõnu Pullerits; Yanqiu Yang; Peng Song

doi:10.1016/j.cplett.2025.141989

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

Jiacheng Ding, Yandong Che, Meixia Zhang, Lingru Kong, Tõnu Pullerits, Yanqiu Yang, Peng Song

Liaoning University

Research output: Contribution to journal › Article › peer-review

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 discussed.

Original language	English
Article number	141989
Journal	Chemical Physics Letters
Volume	867
DOIs	https://doi.org/10.1016/j.cplett.2025.141989
Publication status	Published - 2025

Subject classification (UKÄ)

Physical Chemistry (including Surface- and Colloid Chemistry)
Physical Sciences

Free keywords

1,4-diethynylbenzene
DFT
Electrostatic potential
Surface enhanced Raman scattering

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10.1016/j.cplett.2025.141989

Cite this

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

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 discussed.",

keywords = "1,4-diethynylbenzene, DFT, Electrostatic potential, Surface enhanced Raman scattering",

author = "Jiacheng Ding and Yandong Che and Meixia Zhang and Lingru Kong and T{\~o}nu Pullerits and Yanqiu Yang and Peng Song",

year = "2025",

doi = "10.1016/j.cplett.2025.141989",

language = "English",

volume = "867",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Revealing the 1,4-diethynylbenzene SERS activity and docking studies by DFT

AU - Ding, Jiacheng

AU - Che, Yandong

AU - Zhang, Meixia

AU - Kong, Lingru

AU - Pullerits, Tõnu

AU - Yang, Yanqiu

AU - Song, Peng

PY - 2025

Y1 - 2025

N2 - 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.

AB - 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.

KW - 1,4-diethynylbenzene

KW - DFT

KW - Electrostatic potential

KW - Surface enhanced Raman scattering

UR - https://www.scopus.com/pages/publications/85219009482

U2 - 10.1016/j.cplett.2025.141989

DO - 10.1016/j.cplett.2025.141989

M3 - Article

AN - SCOPUS:85219009482

SN - 0009-2614

VL - 867

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 141989

ER -

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

Abstract

Subject classification (UKÄ)

Free keywords

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