Harroun S.GZhang YLin Y.-SHUAN-TSUNG CHANG2022-12-142022-12-14202200084042https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122745684&doi=10.1139%2fcjc-2021-0085&partnerID=40&md5=376f1ce49dcbb27d461a68deed973c0bhttps://scholars.lib.ntu.edu.tw/handle/123456789/626370Thymine-1-acetic acid (TAA) is a modified nucleobase often used to add thymine functionality to materials. This study reports the Raman band assignments for TAA by comparing its experimental and density functional theory (DFT) simulated Raman spectra. Further comparison of experimental surface-enhanced Raman spectroscopy (SERS) of TAA on silver nanoparticles (Ag NPs) with simulated spectra of various complexes of xAg+ (x = 1, 2, or 3) and TAA reveals its likely adsorption orientation on the Ag NPs. This is one of the few studies that has achieved reasonably accurate simulation of SERS by employing multiple unconnected Ag+ ions, which could represent a compromise between a single atom or ion on one hand and a computationally expensive cluster on the other. © 2021 The Author(s).Adsorption orientation; DFT; Modified nucleobase; SERS; Thymine-1-acetic acid[SDGs]SDG3Acetic acid; Light transmission; Metal nanoparticles; pH; Raman spectroscopy; Silver nanoparticles; Adsorption orientation; Ag +; Density functional theory studies; Density-functional-theory; Modified nucleobase; Nucleobases; Raman band assignments; Simulated spectra; Surface enhanced Raman spectroscopy; Thymine-1-acetic acid; Density functional theoryjournal article10.1139/cjc-2021-00852-s2.0-85122745684