Spectral and Computational Studies on Benzil Mono-(2-Pyridyl)Hydrazone |
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Authors: | Khaled Bahgat |
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Institution: | 1. Chemistry Department, Faculty of Petroleum and Mining Engineering , Suez Canal University , Suez , Egypt khabahgat@yahoo.com |
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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, δexp = a + bσcalc, are reported. Good linear regressions between experimental and theoretical results for 1H and 13C were obtained. |
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Keywords: | Benzil Mono-(2-Pyridyl)Hydrazone DFT calculations 1H and 13C NMR spectra thermal analysis UV-Vis spectra vibrational spectra |
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