DFT-based ab initio study of the electronic and vibrational properties of the crystal structure of orthorhombic dansyl chloride

Abstract The use of markers of organic compounds by dansyl chloride (DNS-Cl) through fluorescence can be widely used in areas such as pharmacology, toxicology, organic synthesis, and biochemistry. The theoretical computational study of the molecular structure of DNS-Cl in crystalline form is not reported in the literature. In this work, we calculate the structural, electronic, optical, and vibrational properties. Using density functional theory, we consider general gradient approximation with dispersion correction (GGA+TS) and local density approximation (LDA-CAPZ). We hope that this work will be of great importance for the theoretical study of the crystal structure of DNS-Cl and serve as a database for future studies.