Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4 methoxyphenyl)ethylidene]hydrazinyl}pyridine

Abstract

3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine (HL) was prepared and its structure elucidated by LC/MS-MS, 1H and 13C-NMR, UV-Vis, elemental analysis, FT-Raman and FT-IR. All theoretical calculations and optimized geometry were obtained from the 6-31G(d,p) basis set calculations. Calculated and scaled data of the molecule were compared with the observed FT-Raman and FT-IR spectroscopic data. The theoretical chemical shifts of the HL were performed in chloroform by using the same level with the GIAO method. The UV-Vis analyses of the HL were carried out at three different concentrations in chloroform and ethanol solvents and between 240-440 nm; the calculations of UV-Vis spectra analyses were performed via the TD-DFT method. The charge transfer and hyperconjugative and conjugative interactions were analyzed using the NBO analysis. Furthermore, frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) were also measured using the same method. This work provides a comprehensive electronic properties, vibration analysis and structural information of the title compund.

Keywords

• DFT calculations
• Gaussian 09W
• FT-Raman
• Hydrazone
• Pyridine

References

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