Experimental and theoretical study of crystal and molecular structure of 1,2-di(9H-fluoren-9-ylidene)hydrazine

Add time:07/11/2019    Source:sciencedirect.com

The molecular structure and spectroscopic properties of 1,2-di(9H-fluoren-9-ylidene)hydrazine were studied experimentally by ESI-MS, FTIR, NMR and UV–Vis techniques and computationally by the density functional theory (DFT) method at B3LYP/6-31+G(d,p) level of theory. XRD single crystal showed that the molecule is crystalline as a monoclinic with space group P21/n, the crystal parameters are a, b, c (Å) 11.164(3), 5.9761(16) and 13.457(3), respectively. Also, β (°) and Z were found to be 103.822(12) and 2, respectively. The theoretical vibrational frequencies obtained by DFT calculations are in good agreement with the experimental values. TD-DFT calculations were carried out in both gas phase and in different solvent systems using polarizable continuum model (PCM) to calculate the electronic absorption spectra. GIAO method was used to calculate the NMR spectra in four different solvents CD3CN, CDCl3, DMSO-d6 and MeOD-d4. The correlation between the calculated and experimental chemical shifts was mostly in the range of 0.87–0.97 for 1H, whereas, the correlation for 13C in all solvents was 0.98.

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