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، بهار 2011، صفحه 33-44  

نوع مقاله: research article

نویسندگان

C. Yohannan Panicker ¹؛ M. R. Anoop²؛ P.S. Binil²؛ Sheena Mary Y³؛ Hema Tresa Varghese^{4، 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