• Mr. V. George Fernandez
• Dr. B.Rajamannan
• Dr. S. Periandy
• Dr. K. Jayasheela

FT-IR (4000-500 cm-1) and FT-Raman (4000-100 cm-1) spectra of 2,4 -Dicholoro phenoxy acetic acid in the liquid phase were recorded and vibrational modes were discussed. 13C and 1H NMR spectra were recorded in the CDCl3 (deuterated chloroform) solvent phase and the UV-Visible spectrum (400-200 nm) in the Ethanol phase and the results are analyzed based on the charge distribution and donor-acceptor molecular orbitals respectively. To study the molecular geometries and vibrational frequencies the optimized molecular structure was used which was predicted by the B3LYP/6-311++G (d,p) level. The electronic properties arising due to the interaction of frontier orbital emphasizes the modification of the chemical properties of the compound through the reaction path. Charge distributions using Mulliken population, NBO analysis helps to locate the intermolecular electronic interactions.

FT-IR, FT-Raman, NMR, UV analysis, B3LYP

"Structural, Vibrational, NBO –UV, NMR and Molecular Docking Studies on 2,4 -Dicholoro phenoxy acetic acid using DFT Methods", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.1232-1251, June-2019, Available :http://www.jetir.org/papers/JETIR1908D55.pdf

"Structural, Vibrational, NBO –UV, NMR and Molecular Docking Studies on 2,4 -Dicholoro phenoxy acetic acid using DFT Methods", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp1232-1251, June-2019, Available at : http://www.jetir.org/papers/JETIR1908D55.pdf