Spectral and Computational Studies on Benzil Mono-(2-Pyridyl)Hydrazone

ABSTRACT

In the present study, structural properties of Mono-(2-Pyridyl) Hydrazone were studied extensively utilizing density functional theory (DFT) employing B3LYP exchange correlation. The Fourier transform infrared (solid phase) was recorded. The vibrational frequencies in the ground state were calculated by using density functional method (B3LYP) with 6-31G* and 6-311G** as basis sets. The spectral studies revealed that the title compound exists in Keto form. Spectral techniques that we employed include ¹H and ¹³C NMR, electronic, thermal techniques. Correlation between experimental chemical shifts and GIAO/B3LYP/6-311G**-calculated isotropic shielding constants, δ_exp = a + bσ_calc, are reported. Good linear regressions between experimental and theoretical results for ¹H and ¹³C were obtained.

KEYWORDS:

• Benzil Mono-(2-Pyridyl)Hydrazone
• DFT calculations
• ¹H and ¹³C NMR spectra
• thermal analysis
• UV-Vis spectra
• vibrational spectra

Notes

^a ν: stretching; δ: in-plane bending; σ: out-of-plane bending (wagging); π: ring torsion (out-of-plane).

^b PED = potential energy distribution; only contributions large than 10% are given.

^c For the notation, see Fig. 1.

^a X, Y and Z mean heavy atoms.

^b Pulay scale factors.^{[ 29 ]}

^c Scale factors optimized at B3LYP/6-311G**.