Surface-enhanced raman spectroscopy and density functional theory study of thymine-1-acetic acid interaction with silver nanoparticles
Journal
Canadian Journal of Chemistry
Journal Volume
100
Journal Issue
1
Pages
55-62
Date Issued
2022
Author(s)
Abstract
Thymine-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).
Subjects
Adsorption orientation; DFT; Modified nucleobase; SERS; Thymine-1-acetic acid
SDGs
Other Subjects
Acetic 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 theory
Type
journal article