Synthesis, Crystal Structure, and Electrochemical Investigation of a New Trithiane-Derived Compound for High-Performance Supercapacitors

A novel trithiane-based compound, 6,6′,6″-(1,3,5-trithiane-2,4,6-triyl)tris(2-methoxyphenol) (TTMP), was synthesized and comprehensively characterized to explore its potential as a high-performance supercapacitor electrode material. The molecular structure was elucidated by FT-IR,¹H and¹³C NMR, MALDI-TOF-MS, and single-crystal X-ray diffraction, revealing a tetragonal crystal system with space group I–4. Hirshfeld surface analysis highlighted dominant H···H (43.8%), H···C/C···H (24.1%), H···O/O···H (16.4%), and H···S/S···H (13.4%) interactions, confirming that van der Waals forces and hydrogen bonding govern the crystal packing. Interaction energy calculations demonstrated that dispersion forces primarily contribute to the lattice stabilization. Electrochemical evaluation of TTMP-modified glassy carbon paste electrodes (TTMP/GCPE) indicated efficient charge transfer kinetics with a significant reduction in charge transfer resistance (1.57 vs 5.93 kΩ for bare GCPE). Supercapacitor performance tests conducted in 3 M KOH revealed a high specific capacitance of 2807.74 F/g at 5 mV/s and outstanding long-term cycling stability, with a capacitance retention exceeding 140% after 5000 cycles. The results suggest that TTMP exhibits synergistic electric double-layer capacitance and pseudocapacitive behavior, making it a promising candidate for next-generation energy storage systems.