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

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. The vibrational modes present in the chemical were validated through Fourier transform infrared (FT-IR) spectrum investigations. Density functional theory (DFT), a quantum chemical approach, has emerged as a potential or an effective tool for studying molecular structure and NLO properties and is being used frequently in applications involving NLO systems. HOMO-LUMO analysis and reactivity parameters were calculated. Molecular Electrostatic Potential (MEP), Natural Bond Orbital (NBO) analysis and first order hyper polarizability were studied by B3LYP theoretical level with 6-311++G(d,p) basic set. In addition, the Mulliken Atomic Charge was calculated with the same basic set. The thermal properties of the 2MI4NB crystal was analysed by TG-DTA studies. It shows that the two endothermic peaks were observed. The optical absorption spectrum shows that there is no absorption in the region of 430-1200 nm. The Z-scan analysis gives the third order NLO properties like refractive index and third-order NLO susceptibility of 2MI4NB crystals.