Probing Conformation Change and Binding Mode of Metal Ion–Carboxyl Coordination Complex through Resonant Surface-Enhanced Raman Spectroscopy and Density Functional Theory

2019 ◽  
Vol 10 (16) ◽  
pp. 4692-4698 ◽  
Author(s):  
Willis Kwun Hei Ho ◽  
Zhi Yong Bao ◽  
Xiaorong Gan ◽  
Kwok-Yin Wong ◽  
Jiyan Dai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Metal Ion ◽  
Density Functional ◽  
Binding Mode ◽  
Surface Enhanced Raman Spectroscopy ◽  
Conformation Change ◽  
Functional Theory ◽  
Surface Enhanced ◽  
Surface Enhanced Raman

Surface-enhanced Raman spectroscopy and density functional theory study of thymine-1-acetic acid interaction with silver nanoparticles

2021 ◽  
pp. 1-8
Author(s):  
Scott G. Harroun ◽  
Yaoting Zhang ◽  
Yu-Syuan Lin ◽  
Huan-Tsung Chang
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Silver Nanoparticles ◽  
Acetic Acid ◽  
Density Functional ◽  
Surface Enhanced Raman Spectroscopy ◽  
Ag Nps ◽  
Functional Theory ◽  
Surface Enhanced ◽  
Surface Enhanced Raman

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.

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