Experimental Study (Ft Ir And Ft Raman), Computed Vibrational Frequency Analysis And Computed Ir Intensity And Raman Activity Analysis On 2, 6-Lutidine: Hf And Dft Calculations

International Journal of Industrial Chemistry

دوره 2، شماره 1، خرداد 2011، صفحه 12-22   

نوع مقاله: research article

نویسندگان

S. Ramalingam^{* 1}؛ T. Prabhu²؛ S. Periandy³

¹Ph.D Scholar, PRIST University, Thanjavur & Department of Physics, A.V.C. College, Mayiladuthurai,Tamilnadu, India bDepartment of Physics, Tagor Arts College, Puducherry, India

²Ph.D Scholar, PRIST University, Thanjavur & Department of Physics, A.V.C. College, Mayiladuthurai,Tamilnadu, India

³Department of Physics, Tagor Arts College, Puducherry, India

چکیده

In this work, the experimental and theoretical study on molecular structure and vibrations of 2, 6-Lutidine (2, 6-Ltn) are presented. The FTIR and FTRaman experimental spectra of the 2, 6-Ltn have been recorded in the range of 4000-100 cm-1 . Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The experimental determinations of vibrational frequencies are compared with those obtained theoretically from ab initio HF and DFT quantum mechanical calculations at HF/6-31+G (d, p), B3LYP/6-31++G (d, p) and B3LYP/6-311++G (d, p) levels. The differences between the observed and scaled wave number values of most of the fundamentals are very small in DFT. The geometries and normal modes of vibrations obtained from ab initio HF and B3LYP calculations are in good agreement with the experimentally observed data. Comparison of the simulated spectra provides important information about the ability of the computational method (B3LYP) to describe the vibrational modes. The vibrations of couple of CH3 groups with skeletal vibrations are also investigated.

کلیدواژه‌ها

AB-INITIO HF؛ COUPLE OF CH3 GROUPS؛ FT IR؛ FT RAMAN؛ 2؛ 6-LUTIDINE؛ VIBRATIONAL MODES AND DFT