Article ID Journal Published Year Pages File Type
7672213 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2014 47 Pages PDF
Abstract
The FT-IR, FT-Raman, 13C, 1H NMR and UV-Visible spectral measurements of 4-chloro-2-nitroanisole and complete analysis of the observed spectra have been proposed. DFT/B3LYP calculations have been performed and the structural parameters of the compounds were determined from the optimized geometry with 6-311G(d,p) and 6-311++G(d,p) basis sets and giving energies, harmonic vibrational frequencies, IR and Raman intensities. The geometric parameters, harmonic vibrational frequencies and chemical shifts were compared with the experimental data of the molecules. This molecule corresponds to the electron transition between frontier orbitals such as translation from HOMO to LUMO. A detailed natural bond orbital analysis was carried out.
Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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