Estudo DFT das propriedades eletrônicas, ópticas e vibracionais do cristal ortorrômbico de cloreto de dansila

Abstract

Much research is related to the use of organic compound tags by dansyl chloride (DNSCl), which can be a flexible and sensitive means for fluorescence detection. Widely used in areas such as pharmacology, toxicology, organic synthesis and biochemistry. There are no reports on the theoretical study of the DNS-Cl molecule in crystalline form. We carried out a computational study of the structural, electronic, optical properties, infrared and Raman spectra, as well as thermodynamic properties. It is investigated by simulation using first-principle calculations in a pseudopotential approach within the formalism of density functional theory (DFT). We consider the generalized gradient approximation with scatter correction (GGA + TS) and the local density approximation (LDA-CAPZ) implemented in the CASTEP code. When calculating the band structure, a direct gap of 1.83 eV was found for GGA + TS and a direct gap of 1.73 eV for LDA. Optical properties were calculated considering polarization along the 100, 010, 001 direction and for a polycrystalline sample. Infrared and Raman spectra and thermodynamic properties were also obtained and analyzed.