Add time:07/21/2019         Source:sciencedirect.com

FT-IR and FT-Raman spectra of herbicidal molecule 4-Nitro phenyl phenylether were recorded and analyzed. The equilibrium geometry, various bonding and harmonic vibrational wavenumbers have been calculated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of Normal coordinate analysis (NCA) following the scaled quantum chemical force field (SQMF) methodology. Using natural bond orbital (NBO) analysis, the stability of the molecule and charge delocalization has been analyzed. Electrostatic potential surface has been mapped over the electron density iso surface to get information about the size, shape, charge density distribution and chemical reactivity of the molecule. The low HOMO–LUMO energy gap confirms the occurrence of charge transfers within the molecule.

We also recommend Trading Suppliers and Manufacturers of 2-(4-NITRO-PHENYL)-1H-IMIDAZOLE (cas 1614-06-8). Pls Click Website Link as below: cas 1614-06-8 suppliers