Crystal Growth, Structural Analysis, Characterization, Conformational Stability and Quantum Chemical Calculation of the Pharmaceutical Compound ? P-Arsanilic Acid

Abstract

p-Arsanilic acid ,which is otherwise known as 4-amino phenyl arsonic acid, is a bioactive compound. Single crystals of p-Arsanilic acid (pAsA) are grown successfully under slow evaporation technique. The crystallinity and parameters of the grown crystal are determined with the powder x-ray diffraction result. The functional groups are characterized by FTIR and FT-RAMAN spectra. The UV spectrum reveals its application in the optoelectronic field. The molecular structure of the title compound is studied using density functional theory (DFT). The vibrational frequencies and the potential energy distribution (PED) are calculated using DFT/B3LYP 6-31+G** basis set. The stability of the molecule is determined by various conformers in the computational method. The HOMO-LUMO (Highest Occupied Molecular Orbital – Lowest Unoccupied Molecular Orbital) charge transfer and Non-Linear Optical (NLO) property determination were carried out. The electrophilic and nucleophilic attack of the molecule is studied using the MEP (Molecular Electrostatic Potential). The theoretical prediction of the thermodynamic properties helps in analysing the future application of the title compound.