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Title: FT-IR and FT-Raman spectral studies and DFT calculations of tautomeric forms of benzaldehyde-N(4)-phenylsemicarbazone
Authors: Siji, V L
Sudarsanakumar, M R
Suma, S
George, Abraham
Thomas, P V
Keywords: Theoretical chemistry;Vibrational spectroscopy;Raman spectroscopy;Density functional calculations;Hyperpolarizability;Semicarbazones
Issue Date: Jun-2011
Publisher: NISCAIR-CSIR, India
Abstract: The 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.
Page(s): 793-797
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.50A(06) [June 2011]

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