상대성과 용매 효과를 고려한 Hg²⁺와 thiophene간 거리에 따른 에너지 포텐셜 = Potential surface energy according to the distance between thiophene and Hg²⁺ considering the relativistic effect and solvent effect

다국어 초록 (Multilingual Abstract)

In recent studies, many chemical probes based on thiophene have been developed to selectively react with Hg²⁺ enhancing or quenching fluorescence, but an accurate molecular level theoretical interpretation for the spectroscopic phenomenon has not yet been achieved. Accordingly, in order to analyze the interaction between Hg²⁺ and thiophene, we performed quantum chemical calculations on the potential energy surface (PES) according to the distance between Hg²⁺ and thiophene using x2c-TZVPPall as an all electron (AE) basis set and LANL2DZ as an effective core potential (ECP) basis set were employed for Hg²⁺. In the ground state of the gas-phase, the calculations using both basis sets showed PES with dissociation between Hg²⁺ and thiophene, but the calculations considering solvent water showed PSE with bonding between Hg²⁺ and thiophene, which coincides with the experimental results. Therefore, our study strongly suggests that the solvent effect as well as the relativistic effect should be carefully considered to obtain the accurate structure and its energy in a complex system containing Hg²⁺ ions.