Design, structural investigation and physicochemical properties of benzotriazolium m-nitrophthalate monohydrate single crystals.

The single crystals of organic salt benzotriazolium m -nitrophthalate monohydrate were grown by slow evaporation technique. It crystallizes in orthorhombic system with space group Pbca . The molecular interactions of the compound have been pictured using Hirshfeld surfaces and fingerprints plots and the results were compared with BZD + · m NPA − . The functional groups were identified by FTIR and FT-Raman spectra. The proton transfer from acid to base was identified from the 1 H and 13 C NMR spectra. The absorption and emission spectrum of BTA + · m NPA − ·H 2 O was recorded in aqueous solution and different solvents, respectively The HOMO and LUMO energy gap of benzotriazole and BTA + · m NPA − ·H 2 O were calculated using density functional theory (DFT). The thermal stability and melting point of hydrated salt was analysed and compared by TG-DTG/DSC study. The anti-oxidant activity of the title compound was evaluated by DPPH and ABTS + Radical scavenging assay. The anti-microbial and anti-cancer activity showed a potential impact in the crystal. [ABSTRACT FROM AUTHOR]