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Yohannan Panicker, C., Anoop, M. R., Binil, P.S., Mary Y, Sheena, Varghese, Hema Tresa, Manojkumar, T. K.. (1389). Vibrational Spectroscopic Studies And Computational Study Of 1,2-Diphenyl-4-N-Butyl-3,5-Pyrazolidinedione. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(1), 33-44.
C. Yohannan Panicker; M. R. Anoop; P.S. Binil; Sheena Mary Y; Hema Tresa Varghese; T. K. Manojkumar. "Vibrational Spectroscopic Studies And Computational Study Of 1,2-Diphenyl-4-N-Butyl-3,5-Pyrazolidinedione". نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2, 1, 1389, 33-44.
Yohannan Panicker, C., Anoop, M. R., Binil, P.S., Mary Y, Sheena, Varghese, Hema Tresa, Manojkumar, T. K.. (1389). 'Vibrational Spectroscopic Studies And Computational Study Of 1,2-Diphenyl-4-N-Butyl-3,5-Pyrazolidinedione', نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(1), pp. 33-44.
Yohannan Panicker, C., Anoop, M. R., Binil, P.S., Mary Y, Sheena, Varghese, Hema Tresa, Manojkumar, T. K.. Vibrational Spectroscopic Studies And Computational Study Of 1,2-Diphenyl-4-N-Butyl-3,5-Pyrazolidinedione. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 1389; 2(1): 33-44.

Vibrational Spectroscopic Studies And Computational Study Of 1,2-Diphenyl-4-N-Butyl-3,5-Pyrazolidinedione

International Journal of Industrial Chemistry
دوره 2، شماره 1، خرداد 2011، صفحه 33-44    اصل مقاله (450.43 K)
نوع مقاله: research article
نویسندگان
C. Yohannan Panicker* 1؛ M. R. Anoop2؛ P.S. Binil2؛ Sheena Mary Y3؛ Hema Tresa Varghese4، 3؛ T. K. Manojkumar5
1Temporary address: Department of Physics, Mar Ivanios College, Nalanchira, Kerala, India
2Department of Chemistry, SN College, Kollam, Kerala, 691 001, India
3Department of Physics, Fatima Mata National College, Kollam, Kerala, 691 001, India
4Temporary address: Research Centre, Department of Physics, Mar Ivanios College, Nalanchira, Thiruvananthapuram, Kerala, India
5Indian Institute of Information Technology and Management-Kerala, Technopark Campus, Thiruvananthapuram, Kerala 695891, India
چکیده
FT-IR and FT-Raman spectra of 1, 2-diphenyl-4-n-Butyl-3, 5-pyrazolidinedione (Phenylbutazone) were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G (d) and B3LYP/6-31G (d) basis sets and compared with experimental data. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The geometrical parameters of the title compound obtained from theoretical calculations are in agreement with that of reported similar derivatives. The first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The variation in C-N bond lengths suggests an extended π-electron delocalization over the pyrazolidinedione moiety which is responsible for the nonlinearity of the molecule.
کلیدواژه‌ها
DFT CALCULATIONS؛ FT-IR؛ FT-RAMAN؛ HYPERPOLARIZABILITY
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