Structural and Vibrational studies on (E)–1–(4–methoxybenzylidene) Semicarbazide (MBSC) using experimental and DFT methods

N. Ramesh Babu; S. Subashchandrabose; M. Syed Ali Padusha; H. Saleem

Volume : IV, Issue : IV, April - 2014

Structural and Vibrational studies on (E)–1–(4–methoxybenzylidene) Semicarbazide (MBSC) using experimental and DFT methods

N. Ramesh Babu, S. Subashchandrabose, M. Syed Ali Padusha, H. Saleem

Abstract :

FT-IR, FT-Raman spectra were recorded for the MBSC compound in the solid state. The equiliium geometries, harmonic viational frequencies, FT-IR and FT-Raman scattering intensities were computed using the Gaussian 03 package. Computations were made using density functional theory (DFT) with B3LYP/6-311++G (d, p) basis set level. The optimized geometrical parameters obtained from DFT calculations are in good agreement with the reported single crystal XRD data of the same molecule. Results obtained were used for a detailed interpretation of the Infrared, Raman based on the total energy distribution (TED) of the normal modes.