Vibrational spectroscopy investigation using ab initio and density functional theory on p-Anisaldehyde (cas 123-11-5)

Add time:09/09/2019    Source:sciencedirect.com

The FTIR and FT Raman spectra of p-anisaldehyde has been recorded in the regions 4000–400 and 3500–100 cm−1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of p-anisaldehyde were obtained by ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

We also recommend Trading Suppliers and Manufacturers of p-Anisaldehyde (cas 123-11-5). Pls Click Website Link as below: cas 123-11-5 suppliers

Prev:Efficacy of a combination of nisin and p-Anisaldehyde (cas 123-11-5) against Listeria monocytogenes
Next:Biosynthesis of p-Anisaldehyde (cas 123-11-5) by the white-rot basidiomycete Pleurotus ostreatus)