XRD, Spectroscopic Characterization (FT-IR, UV–Vis), Hirshfeld Surface Analysis and Chemical Activity of (E)-Benzyl 2-((2S,3S,4R) Hydrazinecarboxylate

Abstract

The title compound of (E)-benzyl 2-((2S,3S,4R)-2,3,4-tris(benzyloxy)hex-5-enylidene)hydrazinecarboxylate was synthesized and characterized by XRD, FT-IR and UV–Vis techniques. The intermolecular hydrogen bonds and π-ring interactions were illustrated by the three-dimensional Hirshfeld surface (HS) analysis and by two-dimensional fingerprint plots (FP). The relative contributions of different interactions to the HS indicated that the all atoms contacted and their percentage of the total HS area. The optimized geometry results, the complete vibrational frequency and all other structural and electronic features obtained by energy were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. The optimized geometry results, which were well represented by the X-ray data, showed that DFT/B3LYP 6-311G(d,p) was a suitable level of theory for title compound. In addition, local and global chemical descriptors (Fukui fuction analysis, frontier molecular orbitals and chemical activity), MEP, NBO, NLO, MPA and NPA which cannot be obtained by experimental ways, were calculated and investigated. From the recorded UV–Vis spectrum, the electronic properties such as excitation energy, key transition, wavelength, band gap and oscillator strength were evaluated by TD-DFT in methanol and gas phase. © 2018