期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 123, 期 42, 页码 9199-9208出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b07346
关键词
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资金
- 973 Program of the Chinese Ministry of Science and Technology [Y2018YFC1602802, 2015CB932303]
- National Natural Science Foundation of China [21703183, 21773197, 21533006, 21373172]
- funds of the State Key Laboratory of Physical Chemistry of Solid Surfaces
- Fujian Science and Technology Office
Sulfadiazine, as a class of antibiotics, has been widely used in the world for decades; however, its surface-enhanced Raman spectra (SERS) on gold colloids are obviously different from ordinary Raman spectra in the solid powder and liquid solution. To explore the reasons for such significant differences, we used density functional theory calculations and normal-mode analysis to investigate the effects of the configuration, conformation, protonation, hydrogen-bonding interaction, and adsorption configurations of sulfadiazine on gold clusters to check these different effects on the vibrational assignments. Our calculated results can be summarized as two points. First, the Raman spectra strongly depend on the configuration, conformation, protonation, and hydrogen bonding of sulfadiazine. Second, the wagging vibration displays a significant vibrational frequency shift and a very strong SERS peak responsible for the observed SERS signal when sulfadiazine is adsorbed on gold clusters through the terminal amino group. This is different from another adsorption configuration through two oxygen atoms of the -SO2NH- group on gold clusters. Finally, we further investigate the potential energy surfaces along the wagging vibration and the binding interaction of -NH2 adsorbed on different sites of gold surfaces.
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