DFT study of electronic, optical and vibrational properties of the orthorhombic dansyl chloride crystal

Abstract

Dansyl chloride (DNS-Cl) is a fluorescence-labeled organic compound widely used in fields such as pharmacology, toxicology, organic synthesis and biochemistry. We perform a computational study of the structural, electronic, optical and vibrational properties of its orthorhombic crystalline form. We use the pseudopotential approach of the density functional theory (DFT) considering the generalized gradient approximation with dispersion correction (GGA[Formula: see text]+[Formula: see text]TS), the local density approximation (LDA) and the hybrid exchange-correlation functional HSE06. The band structure shows a direct gap in all approaches. Optical properties are calculated considering polarization along the polycrystal direction with the main features correlated to the band structure. Further, vibration modes, infrared (IR) and Raman spectra are also obtained and analyzed.