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Title: FT IR and FT Raman Spectral Analysis and Scaled Quantum Mechanical calculations of certain active Benzene Pyridine and Naphthalene derivatives
Researcher: Nagabalasubramanian, P B
Guide(s): Periandy, S
Keywords: Physics
FT-Raman Spectral Analysis
Raman Spectroscopy
Total Energy Distribution
Fourier Transform Raman Spectrometer
Quantum Mechanics
Upload Date: 6-Sep-2012
University: Prist University
Completed Date: December, 2011
Abstract: In the present study, the FT-IR and FT-Raman spectra of certain pharamaceutically, industrially and biologically active benzene, pyridine and naphthalene derivatives (totally eight molecules) have been recorded in the range 4000 cm-1 50 cm-1. All the observed vibrational bands of the compounds are assigned to the various modes of vibrations and discussed in comparison with the structurally similar molecules and theoretical values. All the optimized structural parameters have been calculated by HF, MP2 and DFT methods with different basis sets. Optimized geometries of the molecues have been interpreted and compared with the reported experimental values. The harmonic vibrational wavenumbers, IR and Raman intensities are calculated at the same theory levels used in geometry optimization. The vibrational frequencies are assigned with TED (Total Energy Distribution) values. The calculated frequencies are scaled and compared with experimental values. The scaled vibrational frequencies at B3LYP (DFT) method with higher order basis set seem to coincide with the experimentally observed values with acceptable deviations. Various Scaled Quantum Mechanical approaches helped this study to identify the structural and symmetry properties of the presently taken molecules. The impacts of substitutions on structure, frequency and other molecular properties in three different rings were studied eleborabtely. The correlation equations between heat capacities, entropies, enthalpy changes and temperatures were fitted by quadratic formulas. The Frontier Molecular Orbital analysis was carried out in order to identify the charge transfer interactions taking place within the molecule. UV-VIS spectral analyses on some complicated molecules of naphthalene and pyridine derivatives have been researched by theoretical calculations. Also, In order to understand electronic transitions of the compound, TD-DFT calculations on electronic absorption spectra in gas phase and solvent (DMSO and Chloroform) were performed.
Pagination: 177p.
Appears in Departments:Department of Physics

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01_title.pdfAttached File115.09 kBAdobe PDFView/Open
02_acknowledgements.pdf104.21 kBAdobe PDFView/Open
03_certificate & declarations.pdf218.3 kBAdobe PDFView/Open
04_abstract.pdf228.7 kBAdobe PDFView/Open
05_preface.pdf271.41 kBAdobe PDFView/Open
06_contents.pdf517.47 kBAdobe PDFView/Open
07_list of tables & figures.pdf749.09 kBAdobe PDFView/Open
08_chapter 1.pdf1.09 MBAdobe PDFView/Open
09_chapter 2.pdf1.04 MBAdobe PDFView/Open
10_chapter 3.pdf1.48 MBAdobe PDFView/Open
11_chapter 4.pdf1.77 MBAdobe PDFView/Open
12_chapter 5.pdf1.34 MBAdobe PDFView/Open
13_chapter 6.pdf1.56 MBAdobe PDFView/Open
14_chapter 7.pdf2.3 MBAdobe PDFView/Open
15_chapter 8.pdf1.69 MBAdobe PDFView/Open
16_chapter 9.pdf2.07 MBAdobe PDFView/Open
17_chapter 10.pdf10.63 MBAdobe PDFView/Open

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