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The crystal structure of the compound 3-nitroanilinium chloride (3NAC) has been successfully obtained using the solvent evaporation solution growth method. The structural confirmations studied by using single crystal XRD using good quality crystal and it revealed that molecular arrangements in polymorphism nature. The Hartree-Fock (HF) and density functional theory (DFT) methods have been employed to get the molecular structure and geometrical parameters of 3NAC using B3LYP level of theory and validated the results with a 6–311++G(d,p) basis set. The computed vibrational spectra compared with experimental spectra and confirmed the appreciable agreement between the spectra. The physio-chemical properties, such as chemical potential, chemical hardness, electrophilicity, and electronegativity of the title compound have been calculated using the highest energy occupied molecular orbital– lowest energy unoccupied molecular orbital (HOMO–LUMO) plots. The probable pharmaceutical activity of 3NAC has predicted by the lower band gap value achieved in frontier molecular orbital (FMO) analysis. Grown crystal has been used against some specific potentially threatening microbes for antimicrobial activity investigation. Molecular docking has been performed with suitable protein. The melting point of the title compound was calculated at 246 °C and its thermal stability was calculated using TG/DTA. [ABSTRACT FROM AUTHOR]

A hydrogen bonded compound namely, 2-aminopyridinium monochloroacetate monochloroacetic acid (2APMCA) has been synthesized and crystallized by solvent slow evaporation process. Single crystal X-ray diffraction (SCXRD) study has been employed to determine the 3-D structure and hydrogen bonds of the compound. Protonation on the N-site of the 2-aminopyridine has been confirmed from elongated C N bond distances [1.325(5) to 1.328 (5) Å] and C N-C bond angle [122.5(4)°]. The cations and anions of adjacent units are interconnected by one bifurcated and one unbifurcated N H...O hydrogens bonds leading to ring R 1 2(4) and R 2 1(6) motifs. Computational quantum chemical studies such as frontier molecular orbitals (FMOs) and atomic charge distributions have been performed by using density functional theory (DFT) with the standard 6–311++ G (d,p) basis set. The plot of FMOs has been found to be localized to the highest occupied molecular orbital (HOMO) region on the cation and the lowest unoccupied molecular orbital (LUMO) region has surrounded by anion. The antibacterial activity of the synthesised compound has been assessed by using the well diffusion method. In addition, molecular docking studies of the breast cancer proteins investigate to determine the binding efficiency of the title compound. [Display omitted] [ABSTRACT FROM AUTHOR]