Synthesis, crystal structure, spectroscopic and computational studies of NLO active 2-methylimdazolium 4-nitrobenzoic acid single crystal.

In this report, we have presented the theoretical and experimental investigation of 2-Methylimdazolium 4-Nitrobenzoic Acid (2MI4NB) - an organic crystal. The good quality 2MI4NB single crystal was grown by slow evaporation technique. Both single and powder X-ray diffraction (XRD) analysis confirmed that the grown crystal structure is Triclinic with the P1 space group.