The adsorption behavior of an anti-thyroid agent, 2-thiazoline-2-thiol (TT) on silver (Ag) and gold (Au) nanoparticles (NPs) was studied using surface enhanced Raman scattering (SERS) and density functional theory (DFT). The tautomers of TT involved in the surface adsorption processes were identified. Raman scattering studies indicated the predominance of the thione form in solid and the thiol tautomer in aqueous solution. SERS studies of TT functionalized Ag (TT-Ag) and Au NPs (TT-Au) showed maximum enhancement for 1 μM concentration, suggesting monolayer coverage. Surface induced dimerization of TT was evident from SERS and DFT. The appearance of prominent peaks at 484 (SS stretch) and 317 (CSS bend) cm⁻¹ for TT-Ag revealed the formation of disulphide dimer, while the emergence of a distinct band at 2124 cm⁻¹ (H-bonded SH stretch) for TT-Au indicated the development of H-bonded dimer. Thus, in the present study, selective formation of disulphide dimer and the H-bonded dimer was observed on the surface of Ag and Au NPs, respectively. In addition, the thiol tautomer was found to be exclusively bound to the metal surface, via the thiazoline ring N atom. In this work, a qualitative relation between the strength of TT-metal charge transfer complex and inter-molecular association of TT on the surface of metal NPs was established. This study, thus paves the way for designing novel metal nanosubstrates that can be exploited for studying interesting surface phenomenon, viz. surface induced dimerization or rearrangement reactions, surface catalysis, etc. as well as for designing valuable drugs suitable for chelation therapy.

使用表面增强拉曼散射（SERS）和密度泛函理论（DFT）研究了抗甲状腺剂2-噻唑啉-2-硫醇（TT）在银（Ag）和金（Au）纳米颗粒（NPs）上的吸附行为）。确定了参与表面吸附过程的TT互变异构体。拉曼散射研究表明，固体中硫酮形式占主导地位，水溶液中硫醇互变异构体占主导地位。TT功能化的Ag（TT-Ag）和Au NPs（TT-Au）的SERS研究显示，浓度提高至1μM时，表明单层覆盖。从SERS和DFT可以明显看出TT表面诱导的二聚化。在484（S S拉伸）和317（CSS弯曲）cm ^-1处出现突出的峰TT-Ag的反应揭示了二硫化物二聚体的形成，而在2124 cm ^-1处出现了明显的条带（H键TT-Au的H拉伸表示H键合二聚体的发展。因此，在本研究中，分别在Ag和Au NPs的表面上观察到了二硫化物二聚体和H键合二聚体的选择性形成。另外，发现巯基互变异构体仅通过噻唑啉环N原子与金属表面结合。在这项工作中，建立了TT-金属电荷转移配合物的强度与金属NP表面上TT的分子间缔合之间的定性关系。因此，这项研究为设计新颖的金属纳米基板铺平了道路，该基板可用于研究有趣的表面现象，即。表面诱导的二聚或重排反应，表面催化等，以及用于设计适用于螯合疗法的有价值的药物。