Abstract

Shajikumar^{1, 2} and R. Ganapathi Raman^{1, 2}

DOI : http://dx.doi.org/10.13005/ojc/340338

4-Bromo-3-methylbenzonitrile (4B3MBN) was investigated by electronic structure calculations based on Density Functional Theory (DFT) carried out at HF methods. The FTIR (400–4000 cm^-1) and FT-Raman (50-3500 cm^-1) spectra of 4B3MBN had been traced in the solid phase. The equilibrium geometrical parameters and vibrational assignments of 4B3MBN for the ground state had been deliberated through the theoretical methods invoking a basis set. The charges are computed by MA with same basic sets tabulated. The visual representations are the mostly welcomed one compared with other studies. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.

DFT; TED; VEDA; 4B3MBN

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