Study of the Electronic Properties of a Fluoropyrazolecarbonitrile Derivative and Enhancement of Spectral Properties on Adsorption with Fullerene

Abstract

The molecule 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile is a pyrazole derivative with five different functional points. The main aim of this manuscript is to identify whether the compound interacts with fullerene molecules. The molecule's structure was simulated DFT- B3LYP/6-311+G (2d, p). The electronic spectra were generated using RCAM-B3LYP functional and the same basis sets with different solvents. Physical and chemical properties like active sites, biological activities, stabilities, solvation energy, electrons' occupancies in bonding orbitals, weak and strong hydrogen bonds, the steric force of interactions, delocalization of electrons, and reactive sites identification are reported. PASS and subsequent docking studies indicate the antiarthritic property. This molecule has good absorption energy (ΔH) -71.84 kcal/mol with a fullerene complex. Also, we found an enhancement of Raman activity of the compound when adsorbed with fullerene.