Ft-Ir, Ft-Raman And Computational Study Of Ethyl Methyl Ketone Semicarbazone

International Journal of Industrial Chemistry

دوره 2، شماره 1، بهار 2011، صفحه 1-11  

نوع مقاله: research article

نویسندگان

P. S. Binil¹؛ M. R. Anoop¹؛ Sheena Mary Y.²؛ Hema Tresa Varghese^{2، 3}؛ C. Yohannan Panicker ^{3، 4}؛ S. Suma⁵؛ M. R. Sudarsanakumar⁶

¹Department of Chemistry, S.N. College, Kollam, Kerala, India

²Department of Physics, Fatima Mata National College, Kollam, Kerala, India

³Temporary address: Department of Physics, Mar Ivanios College, Nalanchira, Kerala, India

⁴Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India

⁵Department of Chemistry, S.N.College, Chempazhanthy, Thiruvananthapuram, Kerala, India

⁶Department of Chemistry, M.G.College, Thiruvananthapuram, Kerala, India

چکیده

FT-IR and FT-Raman spectra of ethyl methyl ketone semicarbazone were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G*, B3PW91/6-31G* and B3LYP/6-31G* basis and compared with experimental data. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The extended p-electron delocalization over the carbazone moiety is responsible for the nonlinearity of the molecule. The geometrical parameters of the title compound are in agreement with that of similar derivatives. The red shift of the NH stretching wavenumber in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond resulting in proton transfer to the neighboring oxygen atom.

کلیدواژه‌ها

DFT؛ FT-IR؛ FT-RAMAN؛ HYPERPOLARIZABILITY؛ SEMICARBAZONE