Ft-Ir And Computational Study Of Di-2-Pyridyl Ketone Nicotinoylhydrazone

International Journal of Industrial Chemistry

دوره 1، شماره 1، اسفند 2010، صفحه 17-28   

نوع مقاله: research article

نویسندگان

Neema Ani Mangalam¹؛ C. Yohannan Panicker^{* 2}؛ S.R. Sheeja¹؛ M.R. Prathapachandra Kurup¹؛ Y. Sheena Mary^{3، 4}؛ K. Raju³؛ Hema Tresa Varghese⁴؛ V. Manikantan Nair³

¹Department of Applied Chemistry, Cochin University of Science and Technology, Kochi, Kerala, IN-682 022, India

²Temporary address: Department of Physics, Mar Ivanios College, Nalanchira, Kerala, India

³Department of Physics, University College, Trivandrum, Kerala, India

⁴Department of Physics, Fatima Mata National College, Kollam, Kerala, IN-691001, India

چکیده

Di-2-pyridyl ketone nicotinoylhydrazone was prepared by condensation between appropriate aldehyde/ketone with the respective acid hydrazide. The FT-IR spectrum is recorded and analysed. The vibrational frequencies were computed using the HF/6-31G(d) and B3LYP/6-31G(d) basis and compared with experimental data. The infrared intensities and first hyperpolarizability are reported. The calculated data suggest an extended π-electron delocalization over the pyridyl and nicotinoyl hydrazone moieties which are responsible for the nonlinearity of the molecule. Optimized geometrical parameters (DFT) of the title compound are in agreement with similar reported structures.

کلیدواژه‌ها

DFT CALCULATIONS؛ FT-IR؛ HF؛ HYDRAZONE؛ HYPERPOLARIZABILITY