Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Abstract

An organic 5‐methyl‐1H‐imidazole‐3‐ium‐4‐carboxybutanoate (5MIC) co‐crystal is grown by slow evaporation solution growth technique (SEST) at room temperature. The 5MIC is synthesized using 4‐methylimidazole and glutaric acid in a 1:1 ratio using methanol as a solvent. The 5MIC crystal lattice parameters are identified using single‐crystal X‐ray diffraction analysis. The experimental X‐ray diffraction (XRD) and DFT structural parameter values have good correlations. The intermolecular interactions of the 5MIC crystal are found using Hirshfeld surface and 2D fingerprint plots. The computed C–N stretching vibration of the imidazole ring is observed at 1498, 1233, and 1064 cm−1. The HOMO is located on 4‐methylimidazole moiety of 5MIC molecule. Densities of state are used to find out the molecular orbital compositions of the 5MIC molecule. Mulliken analysis shows that the C13 (−0.86) atom has the lowest negative charge. The MEP surface color coded of 5MIC lies between 7.950 e−3 and −7.950 e−3. The 5MIC molecule has four types of intermolecular transitions. The first‐order hyperpolarizability (β) value of 5MIC molecule is 5.48×10−30 esu. The 5MIC crystal is thermaly stable up to 146 °C. The photoluminescence emission is observed from 400 to 600 nm. The 5MIC crystal shows SHG characteristics.