2021
DOI: 10.1021/acsomega.1c05746
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Novel Clarification of Surface Plasmon Coupling Reactions of Aromatic Alkynamine and Nitro Compounds

Abstract: This work presents a theoretical and experimental approach for the coupling of 4-ethynylaniline (4-APA) and 4-ethynylnitrobenzene (4-NPA) in the theoretical application of density functional theory (DFT) and experimental monitoring of surface-enhanced Raman spectroscopy (SERS). The results support electromagnetic enhancement to drive the conversion of aromatic alkynamine and nitro compounds and regulation by the catalytic coupling reaction conditions. In addition, this work investigates the adsorption site eff… Show more

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Cited by 2 publications
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“…Figure C shows amplified Raman spectra of the experimental and calculated at specific bands. The distinct SERS peaks of 4-EA at 1174, 1595, and 1985 cm –1 are attributed to the C–H in-plane bending (δ C–H ), skeleton stretching vibration of the benzene ring (ν benzene ring ), and CC stretching vibration (ν CC ). In the presence of NO 2 – , new peaks are observed in the SERS spectra at 1137 cm –1 and the silent region at 2205 cm –1 , which are attributed to the C–N stretching vibration (ν C–N ) and NN stretching vibration (δ NN ), respectively. Notably, the calculated Raman peaks show a distinct blue shift compared to experimental results.…”
Section: Resultsmentioning
confidence: 99%
“…Figure C shows amplified Raman spectra of the experimental and calculated at specific bands. The distinct SERS peaks of 4-EA at 1174, 1595, and 1985 cm –1 are attributed to the C–H in-plane bending (δ C–H ), skeleton stretching vibration of the benzene ring (ν benzene ring ), and CC stretching vibration (ν CC ). In the presence of NO 2 – , new peaks are observed in the SERS spectra at 1137 cm –1 and the silent region at 2205 cm –1 , which are attributed to the C–N stretching vibration (ν C–N ) and NN stretching vibration (δ NN ), respectively. Notably, the calculated Raman peaks show a distinct blue shift compared to experimental results.…”
Section: Resultsmentioning
confidence: 99%
“…While the thiolated molecules represent so far the most intensively studied chemisorbates on metal surfaces, organic molecules may also use other nonthiolated surface-anchoring groups, such as diazonium, terminal alkyne, N -heterocyclic carbene, and isocyano groups, to form covalent interactions with metallic substrates. Previous studies of plasmon-driven nitro-coupling reactions, however, have been exclusively focusing on thiolated nitrophenyl adsorbates. , How the nonthiolated nitrophenyl derivatives behave differently from their thiolated counterparts during the plasmon-driven coupling reactions remains unexplored yet.…”
Section: Introductionmentioning
confidence: 99%