Experimental Ft-Ir, Ft-Raman Spectra and Theoretical Dft Calculations of 3-Acetylbenzonitrile

eng Oriental Scientific Publishing Company Material Science Research India 0973-3469 2009-12-28 6 2 3581 article Experimental Ft-Ir, Ft-Raman Spectra and Theoretical Dft Calculations of 3-Acetylbenzonitrile

The Fourier transform infrared and Fourier transform Raman spectra of 3-acetylbenzonitrile (3ABN) was recorded in the solid phase. The optimized geometry was calculated by B3LYP method using 6-311++G(d,p) basis set. The harmonic vibrational frequencies, infrared intensities, Raman scattering activities and the thermodynamic functions of the title compound were performed at the same level of theory. The theoretical spectrograms for IR and Raman spectra of the title molecule have been constructed.

https://www.materialsciencejournal.org/vol6no2/experimental-ft-ir-ft-raman-spectra-and-theoretical-dft-calculations-of-3-acetylbenzonitrile/ FT-IR and FT-Raman spectra ab initio and DFT (Density Function Theory) 3-acetylbenzonitrile