Quantum chemical insight properties of glyphosine(N, N-Bis (phosphonomethyl)glycine) - a combined hf and density functional study

The ab initio HF and Density Functional (DFT / B3LYP) method with a 6-31G(d, p) basis was used to declare a geometric structure and vibrational wave ranges of the glyphosine (GPS) (N, N-Bis (phosphonomethyl) glycine). HF and DFT calculations have optimized geometric hops. The B3LYP method, basis set on a 6-31 G (d, p), is the best level in theory for repeating constructive wave numbers.Density functional theory was used to explore the first hyperpolarizability (beta) of the GPS. The results of the computations also indicate that the fragment GPS could be analyzed with Natural Bond Orbital (NBO). The FT-IR and FT-Raman theoretical spectra were constructed for the title component. The prospective, absolute and partial molecular electrostatic density (TDOS, PDOS) was evaluated for the GPS. The established energy from HOMO and LUMO shows that the charge is transferred in the fragment.