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

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. • Based on FDTD simulation, the laser wavelength suitable for excitation of Ag nanoparticles was calculated. • Identification of 1,4-diethynylbenzene molecule based on SERS technology and DFT. • The docking of Ag3 cluster to 1,4-diethynylbenzene is discussed by DFT.