Study on crystal structure, spectroscopic, thermodynamic properties and Hirshfeld surfaces of a new spirocompound containing thiourea group C17H18N2O4S

A new spirocompound containing thiourea group 1-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl)-3-phenylthiourea (DMP) was designed and obtained. The compound (DMP) was confirmed using the single X-ray diffraction, 1 H NMR and 13 C NMR, IR, Raman, MS and UV–Vis. The DFT calculations of molecular structure, infrared and Raman spectroscopy and electronic transition were performed using the two different levels of B3LYP/cc-pVDZ/ and B3LYP/6–311G(d, p). The theoretical results match with the experimental ones. The gap energy of HOMO and LUMO of DMP was 3.88 eV. The DMP is thermally stable up to 200 °C according to the data obtained from TG analysis. Finally, the Mulliken population analysis, Hirshfeld surfaces analysis, MEP, NLO and NBO of DMP were discussed.