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dc.contributor.authorSiji, V L-
dc.contributor.authorSudarsanakumar, M R-
dc.contributor.authorSuma, S-
dc.contributor.authorGeorge, Abraham-
dc.contributor.authorThomas, P V-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractThe vibrational wave numbers of the keto and enol forms of benzaldehyde-N(4)-phenylsemicarbazone have been computed using B3LYP/6-311++G** level of theory and compared with experimental FT-IR and FT-Raman data. Optimized geometrical parameters of the title compound are in agreement with the reported structures. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies on non-linear optics. The extended π-electron delocalization over the semicarbazone moiety is responsible for the nonlinearity of the molecule.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.50A(06) [June 2011]en_US
dc.subjectTheoretical chemistryen_US
dc.subjectVibrational spectroscopyen_US
dc.subjectRaman spectroscopyen_US
dc.subjectDensity functional calculationsen_US
dc.titleFT-IR and FT-Raman spectral studies and DFT calculations of tautomeric forms of benzaldehyde-N(4)-phenylsemicarbazoneen_US
Appears in Collections:IJC-A Vol.50A(06) [June 2011]

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