Experimental and theoretical (DFT) investigation of crystallographic, spectroscopic and Hirshfeld surface analysis of anilinium arsenate

•Synthesis of new anilinium arsenate – new crystalline product.•Single crystal X-ray structure determination and optimization of the grown crystal.•Theoretical and experimental vibrational spectroscopic studies has been carried out.•NBO, HOMO-LUMO, MEP and Hirshfeld surface analysis has been done to understand intermolecular interactions and charge transfer within the molecule. In the present communication, aniline with arsenic acid molecular complex has been taken as the subject for experimental and theoretical investigation. The anilinium arsenate (ANILAS) – a new crystalline product is grown by slow evaporation technique at room temperature. Density functional theoretical calculations have been computed with Gaussian 09 program. The structure is optimized with DFT/B3LYP-6–311G(d,p) basis set. The vibrational frequencies and electronic properties have been done with the help of Density Functional Theory (DFT) computations. The charge transfer, as well as occurrence of strong inter and intra molecular interactions were confirmed by frontier molecular orbital analysis, natural bonding orbital analysis (NBO) and molecular electrostatic potential. 1H and 13C NMR chemical shift of the studied compound has also been calculated using Gauge Independent Atomic Orbital (GIAO) method. Further, "the 3D Hirshfeld surface analysis and 2D fingerprint maps gives deep insight into the intermolecular interactions between the compound". [Display omitted]