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Binil, P. S., Anoop, M. R., Mary Y., Sheena, Varghese, Hema Tresa, Yohannan Panicker, C., Suma, S., Sudarsanakumar, M. R.. (1389). Ft-Ir, Ft-Raman And Computational Study Of Ethyl Methyl Ketone Semicarbazone. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(1), 1-11.
P. S. Binil; M. R. Anoop; Sheena Mary Y.; Hema Tresa Varghese; C. Yohannan Panicker; S. Suma; M. R. Sudarsanakumar. "Ft-Ir, Ft-Raman And Computational Study Of Ethyl Methyl Ketone Semicarbazone". نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2, 1, 1389, 1-11.
Binil, P. S., Anoop, M. R., Mary Y., Sheena, Varghese, Hema Tresa, Yohannan Panicker, C., Suma, S., Sudarsanakumar, M. R.. (1389). 'Ft-Ir, Ft-Raman And Computational Study Of Ethyl Methyl Ketone Semicarbazone', نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(1), pp. 1-11.
Binil, P. S., Anoop, M. R., Mary Y., Sheena, Varghese, Hema Tresa, Yohannan Panicker, C., Suma, S., Sudarsanakumar, M. R.. Ft-Ir, Ft-Raman And Computational Study Of Ethyl Methyl Ketone Semicarbazone. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 1389; 2(1): 1-11.

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

International Journal of Industrial Chemistry
دوره 2، شماره 1، خرداد 2011، صفحه 1-11    اصل مقاله (744.51 K)
نوع مقاله: research article
نویسندگان
P. S. Binil1؛ M. R. Anoop1؛ Sheena Mary Y.2؛ Hema Tresa Varghese2، 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
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