Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/6889
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dc.contributor.authorKavitha, E-
dc.contributor.authorSundaraganesan, N-
dc.contributor.authorSebastian, S-
dc.date.accessioned2009-12-18T06:31:36Z-
dc.date.available2009-12-18T06:31:36Z-
dc.date.issued2010-01-
dc.identifier.issn0975-1041 (Online); 0019-5596 (Print)-
dc.identifier.urihttp://hdl.handle.net/123456789/6889-
dc.description20-30en_US
dc.description.abstractQuantum mechanical calculations of energies, geometries and vibrational wavenumbers of 4-nitroaniline (4NA) were carried out by using Density functional theory (DFT /B3LYP/6-311++G(d,p)/ CC-pvdz / Aug-cc-Pvdz) method. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental X-ray data. The best level of theory in order to reproduce the experimental wavenumbers is B3LYP method with the 6-311++G(d,p) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared spectra of 4NA was also reported. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. The theoretical spectrogram for FTIR and FT-Raman spectra of the title molecule have been constructed.en_US
dc.language.isoen_USen_US
dc.publisherCSIRen_US
dc.sourceIJPAP Vol.48(01) [January 2010]en_US
dc.subjectMolecular structureen_US
dc.subjectVibrational spectroscopyen_US
dc.subjectDensity functional theoryen_US
dc.subjectFTIRen_US
dc.subjectFT-Raman spectraen_US
dc.titleMolecular structure, vibrational spectroscopic and HOMO, LUMO studies of 4-nitroaniline by density functional methoden_US
dc.typeArticleen_US
Appears in Collections:IJPAP Vol.48(01) [January 2010]

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