Theoretical and experimental calculations, Mulliken charges and thermodynamic properties of 4-chloro-2-nitroanisole

Add time:07/20/2019    Source:sciencedirect.com

The FT-IR and FT-Raman spectra of 4-chloro-2-nitroanisole were recorded and analyzed. The vibrational wavenumbers were examined theoretically with the aid of the GAUSSIAN 09 package of programs using the B3LYP/6-311G(d,p) and 6-311++G(d,p) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied molecule. The first hyperpolarizability, NBO, HOMO–LUMO, NMR, UV, infrared intensities and Raman intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in good agreement with the values of similar structures.

We also recommend Trading Suppliers and Manufacturers of 4-Nitroanisole (cas 100-17-4). Pls Click Website Link as below: cas 100-17-4 suppliers

Prev:Evidence of anaerobic coupling reactions between reduced intermediates of 4-Nitroanisole (cas 100-17-4)
Next:Selectivity in photohydroxylation of 4-nitroveratrole and nitroanisoles catalysed by cyclodextrins)