Synthesis, crystal structure, vibrational spectral analysis and Z-scan studies of a new organic crystal N,N′dimethylurea ninhydrin: A scaled quantum mechanical force field study

•Synthesized and grown a new organic material, N,N′dimethylurea ninhydrin.•X-ray diffraction studies were carried out.•Studied theoretical and experimental vibrational spectroscopic characteristics.•Third order NLO response is shown due to 2PA mechanism.

A new organic material, N,N′dimethylurea ninhydrin (3a,8a-dihydroxy-1,3-dimethyl-1,3,3a,8a-tetrahydroindeno[2,1-d]imidazole-2,8-dione) (NDUN) was synthesized. Structural details were obtained from single crystal X-ray diffraction (XRD) data. A detailed interpretation of the vibrational spectra is carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. TG/DTA and 1H NMR studies were carried out. Linear optical properties were studied from UV–Vis spectra. From the open aperture Z-scan data, it is found that the molecule shows third order nonlinear optical behaviour due to two photon absorption (2PA) mechanism.

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