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Journal of Spectroscopy and Dynamics 2013, 3: 3
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Research Article
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Vibrational spectra, first order hyperpolarizability, HOMO-LUMO and NBO analysis of 2,5-dimethylbenzaldehyde semicarbazone
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Y. Shyma Marya,b, P. J. Jojob, Hema Tresa Vargheseb, C. Yohannan Panickerc
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a Department of Physics, Bharathiar University, Coimbatore, Tamilnadu, India
b Department of Physics, Fatima Mata National College, Kollam, Kerala, India
c Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
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Abstract |
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The IR and Raman spectra of 2,5-dimethylbenzaldehyde semicarbazone have been recorded and analyzed. The structure of the molecule has been optimized and the structural characteristics have been determined by Density Functional Theory with different basis sets. The vibrational frequencies were calculated theoretically and compared with the experimental frequencies. The stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using NBO analysis. The red shift of the N-H stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the N-H bond. The calculated first hyperpolarizability is comparable with the reported value of similar derivative and may be an attractive object for further studies of nonlinear optics. Potential energy distribution of the normal modes of vibrations was done using GAR2PED software.
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Keywords |
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IR; Raman; DFT; Semicarbazone; Hyperpolarizability
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