Synthesis, crystal structure, DFT study and antifungal activity of tert -butyl (tosyloxy)carbamate

To elucidate the structural characteristics and electronic properties of benzenesulfonamide derivatives, this study synthesized tert-butyl (tosyloxy)carbamate and conducted experimental and theoretical investigations. Chemical and single-crystal structures were characterized via spectroscopic techniques and X-ray diffraction (XRD). Its molecular crystal structure was optimized at DFT/B3LYP/6-311 + G(2d, p), and theoretical results agreed with XRD data. Molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), and nonlinear optical (NLO) properties were calculated, and key functional groups were verified by vibrational analysis. Antifungal activity was also evaluated. This work provides experimental and theoretical data for the structural research and pharmaceutical application of benzenesulfonamide derivatives.