Please use this identifier to cite or link to this item: http://hdl.handle.net/10603/133096
Title: QUANTUM COMPUTATIONAL HF DFT AND EXPERIMENTAL SPECTRAL ANALYSIS OF CERTAIN BIOLOGICALLY AND PHARMACEUTICALLY IMPORTANT MOLECULES
Researcher: D.SHOBA
Guide(s): Dr. S. PERIANDY
Keywords: 
University: Periyar Maniammai University
Completed Date: 
Abstract: v newlineABSTRACT newlineIn the present study, Quantum Computational (HF/DFT) and Experimental newlineSpectral Analysis of Certain Biologically and Pharmaceutically Important newlineMolecules (four substituted Naphthalene and two substituted Pyridine, totally six newlinemolecules) have been studied in the range 4000-50 cm-1. The structural and vibrational newlineparameters have been calculated using HF and DFT methods with different basis sets. newlineThe optimized geometries of the molecules have been interpreted and compared with the newlinereported experimental values. The observed vibrational wavenumbers of the compound newlineare assigned to various modes of vibrations and discussion made in comparison with the newlineliterature. The calculated frequencies are scaled and compared with experimental values. newlineThe scaled vibrational frequencies at B3LYP (DFT) method with higher order basis set newlineseem to coincide with the experimentally observed values with acceptable deviations. newlineVarious Scaled Quantum Mechanical approaches helped this study to identify the newlinestructural and symmetry properties of the presently taken molecules. The impacts of newlinesubstitutions on structure, frequency and other molecular properties of Naphthalene and newlinePyridine were studied elaborately. Natural Bond Orbital (NBO) analysis used to calculate newlinethe distribution of electron density in an atom, bond between the atoms and the charge newlinetransfer within the molecules have been studied. The Frontier Molecular Orbital analysis newlinewas carried out in order to identify the charge transfer interactions taking place within the newlinemolecule. UV-VIS spectral analyses of naphthalene and pyridine derivatives have been newlineresearched by theoretical calculations. Also, in order to understand electronic transitions newlineof the compound, TD-SCF calculations on electronic absorption spectra in gas phase and newlinevi newlinesolvent (DMSO and Chloroform) were performed. The calculated frontier orbital newlineenergies, absorption wavelengths (and#955;), oscillator strengths (f) and excitation energy (E) for newlinegas phase and solvent (DMSO and Chloroform) are also illustrated for naphtha
Pagination: 
URI: http://hdl.handle.net/10603/133096
Appears in Departments:Department of Physics

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01_certificate .pdf332.84 kBAdobe PDFView/Open
02_declaration.pdf290.06 kBAdobe PDFView/Open
03_acknowledgement.pdf12.79 kBAdobe PDFView/Open
05_preface.pdf67.3 kBAdobe PDFView/Open
06_abbreviation.pdf12.35 kBAdobe PDFView/Open
07_table of contents.pdf38.43 kBAdobe PDFView/Open
08_chapter 1.pdf2.28 MBAdobe PDFView/Open
09_chapter 2.pdf1.2 MBAdobe PDFView/Open
10_chapter 3.pdf1.46 MBAdobe PDFView/Open
11_chapter 4.pdf1.58 MBAdobe PDFView/Open
12_chapter 5.pdf807.25 kBAdobe PDFView/Open
13_chapter 6.pdf3.24 MBAdobe PDFView/Open
14_chapter 7.pdf1.51 MBAdobe PDFView/Open
15_chapter 8.pdf128.76 kBAdobe PDFView/Open
16_reference.pdf144.87 kBAdobe PDFView/Open
17_list of publication.pdf403.57 kBAdobe PDFView/Open


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